(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

C59H79F2N9O8 — CID 58264177

IUPAC(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccc(F)cc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C59H79F2N9O8/c1-34(39-21-25-45(60)26-22-39)64-56(75)48-29-38(32-69(48)58(77)51(42-13-9-7-10-14-42)67-53(72)36(3)62-5)30-50(71)41-17-19-44(20-18-41)55(74)66-47-31-49(57(76)65-35(2)40-23-27-46(61)28-24-40)70(33-47)59(78)52(43-15-11-8-12-16-43)68-54(73)37(4)63-6/h17-28,34-38,42-43,47-49,51-52,62-63H,7-16,29-33H2,1-6H3,(H,64,75)(H,65,76)(H,66,74)(H,67,72)(H,68,73)/t34-,35-,36+,37+,38-,47+,48+,49+,51+,52+/m1/s1
InChIKeyCUQAILXXMAJFQL-YOIONMIYSA-N
MW1080.33 g/mol
LogP5.55
Rot. Bonds21

About (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 58264177) has the molecular formula C59H79F2N9O8 and a molecular weight of 1080.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID58264177
Molecular FormulaC59H79F2N9O8
Molecular Weight1080.33 g/mol
Exact Mass1079.60
IUPAC Name(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccc(F)cc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C59H79F2N9O8/c1-34(39-21-25-45(60)26-22-39)64-56(75)48-29-38(32-69(48)58(77)51(42-13-9-7-10-14-42)67-53(72)36(3)62-5)30-50(71)41-17-19-44(20-18-41)55(74)66-47-31-49(57(76)65-35(2)40-23-27-46(61)28-24-40)70(33-47)59(78)52(43-15-11-8-12-16-43)68-54(73)37(4)63-6/h17-28,34-38,42-43,47-49,51-52,62-63H,7-16,29-33H2,1-6H3,(H,64,75)(H,65,76)(H,66,74)(H,67,72)(H,68,73)/t34-,35-,36+,37+,38-,47+,48+,49+,51+,52+/m1/s1
InChIKeyCUQAILXXMAJFQL-YOIONMIYSA-N
XLogP5.55
TPSA227.25 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.33
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(E)-N-(((2S,4R)-4-((biphenyl-2-ylmethyl)(isobutyl)amino)-1-(2-(2,4-difluorobenzoyl)benzoyl)pyrrolidin-2-yl)methyl)-3-(4-((Z)-(2,4-dioxothiazolidin-5-ylidene)methyl)phenyl)acrylamide
CID 9833099
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-[2-(4-fluorophenyl)ethyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168277934
tert-butyl N-[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecylamino]-2-oxoethyl]carbamate
CID 168284386
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[[4-[4-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamoyl]phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 76317446
4''-trifluoromethyl-biphenyl-4-carboxylic acid methyl-{(S)-1-[(R)-3-(3-phenyl-propylamino)-pyrrolidine-1-carbonyl]-pyrrolidin-3-yl}-amide
CID 9985634
4''-trifluoromethyl-biphenyl-4-carboxylic acid methyl-{(S)-1-[(S)-3-(3-phenyl-propylamino)-pyrrolidine-1-carbonyl]-pyrrolidin-3-yl}-amide
CID 10053937
N-{4-(Biphenyl-2-ylmethyl-isobutyl-amino)-1-[2-(4-fluoro-benzoyl)-benzoyl]-pyrrolidin-2-ylmethyl}-3-[4-(2,4-dioxo-thiazolidin-5-ylidenemethyl)-phenyl]-acrylamide
CID 10328085
(5S,8S,10aR)-3-[3-[4-[3-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-3-oxopropyl]phenyl]propanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 57689338
(5S,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 71662585
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-[(4-fluorophenyl)methyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168295225
N-{4-(Biphenyl-2-ylmethyl-isobutyl-amino)-1-[2-(2,4-difluoro-benzoyl)-benzoyl]-pyrrolidin-2-ylmethyl}-4-(2,4-dioxo-thiazolidin-5-ylidenemethyl)-benzamide
CID 10533428
N-{4-(Biphenyl-2-ylmethyl-isobutyl-amino)-1-[2-(4-fluoro-benzoyl)-benzoyl]-pyrrolidin-2-ylmethyl}-4-(2,4-dioxo-thiazolidin-5-ylidenemethyl)-benzamide
CID 10557273

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 58264177) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccc(F)cc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CUQAILXXMAJFQL-YOIONMIYSA-N. The full InChI is InChI=1S/C59H79F2N9O8/c1-34(39-21-25-45(60)26-22-39)64-56(75)48-29-38(32-69(48)58(77)51(42-13-9-7-10-14-42)67-53(72)36(3)62-5)30-50(71)41-17-19-44(20-18-41)55(74)66-47-31-49(57(76)65-35(2)40-23-27-46(61)28-24-40)70(33-47)59(78)52(43-15-11-8-12-16-43)68-54(73)37(4)63-6/h17-28,34-38,42-43,47-49,51-52,62-63H,7-16,29-33H2,1-6H3,(H,64,75)(H,65,76)(H,66,74)(H,67,72)(H,68,73)/t34-,35-,36+,37+,38-,47+,48+,49+,51+,52+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1080.33 g/mol, XLogP of 5.55, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).