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MC-VC-PABC-Aur0101 100mg

CAT: 0628-A13336-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13336-100Size:100 mg
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CAS Number
1438849-92-3

Chemical Information

Pelidotin
CAS Number1438849-92-3
PubChem CID89582456
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
Molecular FormulaC68H100N12O14S
Molecular Weight1341.7
XLogP5.2
Topological Polar Surface Area377
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count39
Heavy Atom Count95
Formal Charge0
Complexity2580
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O
InChI
InChI=1S/C68H100N12O14S/c1-13-43(6)58(51(92-11)39-55(84)79-36-21-25-50(79)59(93-12)44(7)60(85)74-49(63-70-34-37-95-63)38-45-22-16-14-17-23-45)78(10)64(88)57(42(4)5)76-65(89)68(8,9)77-67(91)94-40-46-27-29-47(30-28-46)72-61(86)48(24-20-33-71-66(69)90)73-62(87)56(41(2)3)75-52(81)26-18-15-19-35-80-53(82)31-32-54(80)83/h14,16-17,22-23,27-32,34,37,41-44,48-51,56-59H,13,15,18-21,24-26,33,35-36,38-40H2,1-12H3,(H,72,86)(H,73,87)(H,74,85)(H,75,81)(H,76,89)(H,77,91)(H3,69,71,90)/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59+/m0/s1
InChIKey
OUOWRIRIGRPGBR-WUDDPNKVSA-N
Chemical Structure
2D Structure
2D structure of Pelidotin
CAS: 1438849-92-3
CID: 89582456
Formula: C68H100N12O14S
MW: 1341.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1341.7
XLogP35.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count39
Exact Mass1340.72026708
Monoisotopic Mass1340.72026708
Topological Polar Surface Area377 Ų
Heavy Atom Count95
Formal Charge0
Complexity2580
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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