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MOTS-c

CAT: 1299-RG-E141728-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-E141728-04Size:50 mg
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CAS Number
1627580-64-6
Synonyms
(2S,5S,8S,11S,17S,20S) -20- ((5S,8S,11S,14S) -11- ((1H-indol-3-yl) methyl) -5-amino-14- (3-amino-3-oxopropyl) -8- (3-guanidinopropyl) -6,9,12-trioxo-2-thia-7,10,13-triazapentadecan-15-amido) -5-benzyl-8- ((S) -sec-butyl) -1- ((S) -2- (((6S,9S,12S,15S) -1,20-diamino-12- (4-aminobutyl) -6-carboxy-1,20-diimino-9-isobutyl-8,11,14-trioxo-2,7,10,13,19-pentaazaicosan-15-yl) carbamoyl) pyrrolidin-1-yl) -2,11-bis (4-hydroxybenzyl) -17- (2- (methylthio) ethyl) -1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-23-oic acid
Molecular Formula
C101H152N28O22S2
Molecular Weight
2174.62

Chemical Information

Mots-c
CAS Number1627580-64-6
PubChem CID146675088
IUPAC Name(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC101H152N28O22S2
Molecular Weight2174.6
XLogP-3.9
Topological Polar Surface Area890
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count29
Rotatable Bond Count73
Heavy Atom Count153
Formal Charge0
Complexity4510
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C101H152N28O22S2/c1-7-57(4)83(96(148)126-76(50-58-19-9-8-10-20-58)92(144)127-78(52-60-30-34-63(131)35-31-60)97(149)129-46-18-27-79(129)95(147)122-69(25-16-44-112-100(107)108)86(138)118-67(23-13-14-42-102)87(139)124-74(49-56(2)3)91(143)123-73(98(150)151)26-17-45-113-101(109)110)128-94(146)75(51-59-28-32-62(130)33-29-59)116-81(133)55-115-85(137)72(41-48-153-6)121-90(142)71(37-39-82(134)135)119-89(141)70(36-38-80(104)132)120-93(145)77(53-61-54-114-66-22-12-11-21-64(61)66)125-88(140)68(24-15-43-111-99(105)106)117-84(136)65(103)40-47-152-5/h8-12,19-22,28-35,54,56-57,65,67-79,83,114,130-131H,7,13-18,23-27,36-53,55,102-103H2,1-6H3,(H2,104,132)(H,115,137)(H,116,133)(H,117,136)(H,118,138)(H,119,141)(H,120,145)(H,121,142)(H,122,147)(H,123,143)(H,124,139)(H,125,140)(H,126,148)(H,127,144)(H,128,146)(H,134,135)(H,150,151)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t57-,65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-/m0/s1
InChIKey
WYTHCOXVWRKRAH-LOKRTKBUSA-N
Chemical Structure
2D Structure
2D structure of Mots-c
CAS: 1627580-64-6
CID: 146675088
Formula: C101H152N28O22S2
MW: 2174.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2174.6
XLogP3-3.9
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count29
Rotatable Bond Count73
Exact Mass2174.1110958
Monoisotopic Mass2173.1077409
Topological Polar Surface Area890 Ų
Heavy Atom Count153
Formal Charge0
Complexity4510
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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