N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C68H90N8O8 — CID 58341116

IUPACN-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCC3)cc2)cc1)C1CCCC1
InChIInChI=1S/C68H90N8O8/c1-5-47(2)64(80)72-63(54-24-14-15-25-54)68(84)76-39-17-27-58(76)46-74(41-37-50-20-10-7-11-21-50)62(79)44-71-66(82)56-34-30-52(31-35-56)51-28-32-55(33-29-51)65(81)70-43-61(78)73(40-36-49-18-8-6-9-19-49)45-57-26-16-38-75(57)67(83)59(53-22-12-13-23-53)42-60(77)48(3)69-4/h6-11,18-21,28-35,47-48,53-54,57-59,63,69H,5,12-17,22-27,36-46H2,1-4H3,(H,70,81)(H,71,82)(H,72,80)/t47-,48+,57+,58+,59+,63+/m1/s1
InChIKeyPXPFJAPUHMSFNY-OGHAUVAHSA-N
MW1147.52 g/mol
LogP8.03
Rot. Bonds28

About N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 58341116) has the molecular formula C68H90N8O8 and a molecular weight of 1147.52 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID58341116
Molecular FormulaC68H90N8O8
Molecular Weight1147.52 g/mol
Exact Mass1146.69
IUPAC NameN-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCC3)cc2)cc1)C1CCCC1
InChIInChI=1S/C68H90N8O8/c1-5-47(2)64(80)72-63(54-24-14-15-25-54)68(84)76-39-17-27-58(76)46-74(41-37-50-20-10-7-11-21-50)62(79)44-71-66(82)56-34-30-52(31-35-56)51-28-32-55(33-29-51)65(81)70-43-61(78)73(40-36-49-18-8-6-9-19-49)45-57-26-16-38-75(57)67(83)59(53-22-12-13-23-53)42-60(77)48(3)69-4/h6-11,18-21,28-35,47-48,53-54,57-59,63,69H,5,12-17,22-27,36-46H2,1-4H3,(H,70,81)(H,71,82)(H,72,80)/t47-,48+,57+,58+,59+,63+/m1/s1
InChIKeyPXPFJAPUHMSFNY-OGHAUVAHSA-N
XLogP8.03
TPSA197.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.52
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide with MolForge

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Related Compounds

(3S,4S)-4-N-(12-amino-12-oxododecyl)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168277816
(3S,4S)-4-N-(12-aminododecyl)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168279966
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
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-[12-(methylamino)-12-oxododecyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168294268
(3S,4S)-4-N-(12-azidododecyl)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168295147
(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
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-hexadecyl-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168269564
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-dodecyl-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168271036
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-decyl-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168285817
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-hexyl-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168286893
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-N-octyl-3-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168288861
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S,2R)-2-phenylcyclopropyl]-4-N-tetradecylpyrrolidine-3,4-dicarboxamide
CID 168289153

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 58341116) is N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCC3)cc2)cc1)C1CCCC1.
What is the InChIKey of N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is PXPFJAPUHMSFNY-OGHAUVAHSA-N. The full InChI is InChI=1S/C68H90N8O8/c1-5-47(2)64(80)72-63(54-24-14-15-25-54)68(84)76-39-17-27-58(76)46-74(41-37-50-20-10-7-11-21-50)62(79)44-71-66(82)56-34-30-52(31-35-56)51-28-32-55(33-29-51)65(81)70-43-61(78)73(40-36-49-18-8-6-9-19-49)45-57-26-16-38-75(57)67(83)59(53-22-12-13-23-53)42-60(77)48(3)69-4/h6-11,18-21,28-35,47-48,53-54,57-59,63,69H,5,12-17,22-27,36-46H2,1-4H3,(H,70,81)(H,71,82)(H,72,80)/t47-,48+,57+,58+,59+,63+/m1/s1.
What are the key properties of N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1147.52 g/mol, XLogP of 8.03, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(2S,5S)-2-cyclopentyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 58341116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).