1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

C69H92N8O8 — CID 58208737

IUPAC1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCNC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CC(=O)[C@@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C69H92N8O8/c1-5-46(2)63(79)73-60(53-37-22-11-23-38-53)69(85)77-44-25-40-56(77)65(81)75-62(59(51-33-18-9-19-34-51)52-35-20-10-21-36-52)67(83)72-42-26-41-71-66(82)61(58(49-29-14-7-15-30-49)50-31-16-8-17-32-50)74-64(80)55-39-24-43-76(55)68(84)54(45-57(78)47(3)70-4)48-27-12-6-13-28-48/h7-10,14-21,29-36,46-48,53-56,58-62,70H,5-6,11-13,22-28,37-45H2,1-4H3,(H,71,82)(H,72,83)(H,73,79)(H,74,80)(H,75,81)/t46-,47-,54+,55?,56?,60+,61+,62+/m1/s1
InChIKeyCSTGECMRSGMVHT-YJHDDTPOSA-N
MW1161.54 g/mol
LogP8.10
Rot. Bonds27

About 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58208737) has the molecular formula C69H92N8O8 and a molecular weight of 1161.54 g/mol. Its IUPAC name is 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID58208737
Molecular FormulaC69H92N8O8
Molecular Weight1161.54 g/mol
Exact Mass1160.70
IUPAC Name1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCNC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CC(=O)[C@@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C69H92N8O8/c1-5-46(2)63(79)73-60(53-37-22-11-23-38-53)69(85)77-44-25-40-56(77)65(81)75-62(59(51-33-18-9-19-34-51)52-35-20-10-21-36-52)67(83)72-42-26-41-71-66(82)61(58(49-29-14-7-15-30-49)50-31-16-8-17-32-50)74-64(80)55-39-24-43-76(55)68(84)54(45-57(78)47(3)70-4)48-27-12-6-13-28-48/h7-10,14-21,29-36,46-48,53-56,58-62,70H,5-6,11-13,22-28,37-45H2,1-4H3,(H,71,82)(H,72,83)(H,73,79)(H,74,80)(H,75,81)/t46-,47-,54+,55?,56?,60+,61+,62+/m1/s1
InChIKeyCSTGECMRSGMVHT-YJHDDTPOSA-N
XLogP8.10
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.54
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 157054706
(2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 158339948
N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide
CID 162045225
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
6-N-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-2-N-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 58341106
(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;sulfane
CID 169431202
cyclohexane;(2S)-1-[2-[2-(methylamino)propanoylamino]acetyl]-N-(4-methyl-3-oxo-1,1-diphenylpentan-2-yl)pyrrolidine-2-carboxamide
CID 168945864
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
CID 58264234
N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-N-[(1R)-5-[4-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 165106223

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 58208737) is 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCNC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CC(=O)[C@@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CSTGECMRSGMVHT-YJHDDTPOSA-N. The full InChI is InChI=1S/C69H92N8O8/c1-5-46(2)63(79)73-60(53-37-22-11-23-38-53)69(85)77-44-25-40-56(77)65(81)75-62(59(51-33-18-9-19-34-51)52-35-20-10-21-36-52)67(83)72-42-26-41-71-66(82)61(58(49-29-14-7-15-30-49)50-31-16-8-17-32-50)74-64(80)55-39-24-43-76(55)68(84)54(45-57(78)47(3)70-4)48-27-12-6-13-28-48/h7-10,14-21,29-36,46-48,53-56,58-62,70H,5-6,11-13,22-28,37-45H2,1-4H3,(H,71,82)(H,72,83)(H,73,79)(H,74,80)(H,75,81)/t46-,47-,54+,55?,56?,60+,61+,62+/m1/s1.
What are the key properties of 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1161.54 g/mol, XLogP of 8.10, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).