4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide

C34H47ClN4O6 — CID 167455420

IUPAC4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide
SMILESCCCC[C@H](NC(=O)CC(O)(c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(=O)NCC
InChIInChI=1S/C34H47ClN4O6/c1-5-7-16-26(31(43)39-27(29(41)32(44)36-6-2)19-22-17-18-37-30(22)42)38-28(40)21-34(45,23-12-9-8-10-13-23)33(3,4)24-14-11-15-25(35)20-24/h8-15,20,22,26-27,29,41,45H,5-7,16-19,21H2,1-4H3,(H,36,44)(H,37,42)(H,38,40)(H,39,43)/t22-,26-,27-,29?,34?/m0/s1
InChIKeyBTJNUOVHWLDGKW-RWQSKTOBSA-N
MW643.23 g/mol
LogP3.08
Rot. Bonds16

About 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide

4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide (PubChem CID 167455420) has the molecular formula C34H47ClN4O6 and a molecular weight of 643.23 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide
PubChem CID167455420
Molecular FormulaC34H47ClN4O6
Molecular Weight643.23 g/mol
Exact Mass642.32
IUPAC Name4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide
SMILESCCCC[C@H](NC(=O)CC(O)(c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(=O)NCC
InChIInChI=1S/C34H47ClN4O6/c1-5-7-16-26(31(43)39-27(29(41)32(44)36-6-2)19-22-17-18-37-30(22)42)38-28(40)21-34(45,23-12-9-8-10-13-23)33(3,4)24-14-11-15-25(35)20-24/h8-15,20,22,26-27,29,41,45H,5-7,16-19,21H2,1-4H3,(H,36,44)(H,37,42)(H,38,40)(H,39,43)/t22-,26-,27-,29?,34?/m0/s1
InChIKeyBTJNUOVHWLDGKW-RWQSKTOBSA-N
XLogP3.08
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.23
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 175380102
[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455558
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 156883747
[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate
CID 167455779
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455407
(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
CID 164532071
[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 167455532
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866
N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 162479122
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 167254880
(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175388982
sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 162656800

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide (CID 167455420) is 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide is CCCC[C@H](NC(=O)CC(O)(c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)C(=O)NCC.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide?
The InChIKey is BTJNUOVHWLDGKW-RWQSKTOBSA-N. The full InChI is InChI=1S/C34H47ClN4O6/c1-5-7-16-26(31(43)39-27(29(41)32(44)36-6-2)19-22-17-18-37-30(22)42)38-28(40)21-34(45,23-12-9-8-10-13-23)33(3,4)24-14-11-15-25(35)20-24/h8-15,20,22,26-27,29,41,45H,5-7,16-19,21H2,1-4H3,(H,36,44)(H,37,42)(H,38,40)(H,39,43)/t22-,26-,27-,29?,34?/m0/s1.
What are the key properties of 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide?
4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide has a molecular weight of 643.23 g/mol, XLogP of 3.08, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(2S)-1-[[(2S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]-3-hydroxy-4-methyl-3-phenylpentanamide is sourced from PubChem (CID 167455420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).