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FAP-2286

CAT: 1596-AR-P29927-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P29927-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2581741-18-4
Synonyms
L-Cysteine, S-[[3- (mercaptomethyl) -5-[[[2-[[2-[4,7,10 tris (carboxymethyl) -1,4,7,10-tetraazacyclo dodec-1-yl]acetyl]amino]ethyl]thio]methyl]phenyl]methyl]-N- (1-oxohexyl) -L-cysteinyl-L-prolylL-prolyl-L-threonyl-L-glutaminyl-L-phenylalanyl-, cyclic (1→7) -thioether
Molecular Formula
C67H99N13O18S3
Molecular Weight
1470.77
API Name
Peptide

Chemical Information

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
CAS Number2581741-18-4
PubChem CID163408889
IUPAC Name(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
Molecular FormulaC67H99N13O18S3
Molecular Weight1470.8
XLogP-8.1
Topological Polar Surface Area517
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count25
Rotatable Bond Count25
Heavy Atom Count101
Formal Charge0
Complexity2760
SMILES
CCCCCC(=O)N[C@H]1CSCC2=CC(=CC(=C2)CSCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C1=O)[C@@H](C)O)CCC(=O)N)CC6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C67H99N13O18S3/c1-3-4-6-15-55(83)70-50-41-100-39-46-30-45(38-99-29-18-69-56(84)34-75-21-23-76(35-57(85)86)25-27-78(37-59(89)90)28-26-77(24-22-75)36-58(87)88)31-47(32-46)40-101-42-51(67(97)98)73-62(92)49(33-44-11-7-5-8-12-44)72-61(91)48(16-17-54(68)82)71-64(94)60(43(2)81)74-63(93)52-13-9-19-79(52)66(96)53-14-10-20-80(53)65(50)95/h5,7-8,11-12,30-32,43,48-53,60,81H,3-4,6,9-10,13-29,33-42H2,1-2H3,(H2,68,82)(H,69,84)(H,70,83)(H,71,94)(H,72,91)(H,73,92)(H,74,93)(H,85,86)(H,87,88)(H,89,90)(H,97,98)/t43-,48+,49+,50+,51+,52+,53+,60+/m1/s1
InChIKey
UHKLVUPDBJFFBB-ZCDGVBLYSA-N
Chemical Structure
2D Structure
2D structure of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
CAS: 2581741-18-4
CID: 163408889
Formula: C67H99N13O18S3
MW: 1470.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1470.8
XLogP3-8.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count25
Rotatable Bond Count25
Exact Mass1469.63931688
Monoisotopic Mass1469.63931688
Topological Polar Surface Area517 Ų
Heavy Atom Count101
Formal Charge0
Complexity2760
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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