5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide

C60H81N11O8S2 — CID 58208768

IUPAC5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCC(C)(C)CNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C60H81N11O8S2/c1-36(61-5)45(72)33-42(38-21-11-7-12-22-38)58(78)70-31-19-29-43(70)50(74)68-54-46(39-23-13-8-14-24-39)66-56(80-54)52(76)63-34-60(3,4)35-64-53(77)57-67-47(40-25-15-9-16-26-40)55(81-57)69-51(75)44-30-20-32-71(44)59(79)48(41-27-17-10-18-28-41)65-49(73)37(2)62-6/h8-9,13-16,23-26,36-38,41-44,48,61-62H,7,10-12,17-22,27-35H2,1-6H3,(H,63,76)(H,64,77)(H,65,73)(H,68,74)(H,69,75)/t36-,37-,42-,43-,44-,48-/m0/s1
InChIKeyGRMWTTQLLMMQHX-RWAVWSMSSA-N
MW1148.51 g/mol
LogP7.42
Rot. Bonds23

About 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide

5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 58208768) has the molecular formula C60H81N11O8S2 and a molecular weight of 1148.51 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID58208768
Molecular FormulaC60H81N11O8S2
Molecular Weight1148.51 g/mol
Exact Mass1147.57
IUPAC Name5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCC(C)(C)CNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C60H81N11O8S2/c1-36(61-5)45(72)33-42(38-21-11-7-12-22-38)58(78)70-31-19-29-43(70)50(74)68-54-46(39-23-13-8-14-24-39)66-56(80-54)52(76)63-34-60(3,4)35-64-53(77)57-67-47(40-25-15-9-16-26-40)55(81-57)69-51(75)44-30-20-32-71(44)59(79)48(41-27-17-10-18-28-41)65-49(73)37(2)62-6/h8-9,13-16,23-26,36-38,41-44,48,61-62H,7,10-12,17-22,27-35H2,1-6H3,(H,63,76)(H,64,77)(H,65,73)(H,68,74)(H,69,75)/t36-,37-,42-,43-,44-,48-/m0/s1
InChIKeyGRMWTTQLLMMQHX-RWAVWSMSSA-N
XLogP7.42
TPSA253.03 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001148.51
LogP ≤ 57.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58038996
(2S)-N-(2-tert-butyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
CID 158161869
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide
CID 158696000
(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 161505708
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632926
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
CID 44633048
N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
CID 44633163
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44633797
N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 44634063
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide
CID 44634064
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58038920
10-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-9-oxodecanamide
CID 58038921

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 58208768) is 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCC(C)(C)CNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is GRMWTTQLLMMQHX-RWAVWSMSSA-N. The full InChI is InChI=1S/C60H81N11O8S2/c1-36(61-5)45(72)33-42(38-21-11-7-12-22-38)58(78)70-31-19-29-43(70)50(74)68-54-46(39-23-13-8-14-24-39)66-56(80-54)52(76)63-34-60(3,4)35-64-53(77)57-67-47(40-25-15-9-16-26-40)55(81-57)69-51(75)44-30-20-32-71(44)59(79)48(41-27-17-10-18-28-41)65-49(73)37(2)62-6/h8-9,13-16,23-26,36-38,41-44,48,61-62H,7,10-12,17-22,27-35H2,1-6H3,(H,63,76)(H,64,77)(H,65,73)(H,68,74)(H,69,75)/t36-,37-,42-,43-,44-,48-/m0/s1.
What are the key properties of 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1148.51 g/mol, XLogP of 7.42, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58208768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).