[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

C34H45ClN4O6 — CID 175380102

IUPAC[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
SMILESCCCC[C@H](NC(=O)OC(c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)C(=O)NC1CC1
InChIInChI=1S/C34H45ClN4O6/c1-4-5-14-26(31(42)38-27(19-22-17-18-36-30(22)41)28(40)32(43)37-25-15-16-25)39-33(44)45-29(21-10-7-6-8-11-21)34(2,3)23-12-9-13-24(35)20-23/h6-13,20,22,25-29,40H,4-5,14-19H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)/t22?,26-,27-,28?,29?/m0/s1
InChIKeyLEQKKLQNHYPWMD-RLJJJZNVSA-N
MW641.21 g/mol
LogP4.29
Rot. Bonds15

About [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

[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 (PubChem CID 175380102) has the molecular formula C34H45ClN4O6 and a molecular weight of 641.21 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175380102
Molecular FormulaC34H45ClN4O6
Molecular Weight641.21 g/mol
Exact Mass640.30
IUPAC Name[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
SMILESCCCC[C@H](NC(=O)OC(c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)C(=O)NC1CC1
InChIInChI=1S/C34H45ClN4O6/c1-4-5-14-26(31(42)38-27(19-22-17-18-36-30(22)41)28(40)32(43)37-25-15-16-25)39-33(44)45-29(21-10-7-6-8-11-21)34(2,3)23-12-9-13-24(35)20-23/h6-13,20,22,25-29,40H,4-5,14-19H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)/t22?,26-,27-,28?,29?/m0/s1
InChIKeyLEQKKLQNHYPWMD-RLJJJZNVSA-N
XLogP4.29
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.21
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[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
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
(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
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167455650
[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455843
methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884301
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 167455422
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 156883744
[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropyl] N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 175379949

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC[C@H](NC(=O)OC(c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)C(=O)NC1CC1.
What is the InChIKey of [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?
The InChIKey is LEQKKLQNHYPWMD-RLJJJZNVSA-N. The full InChI is InChI=1S/C34H45ClN4O6/c1-4-5-14-26(31(42)38-27(19-22-17-18-36-30(22)41)28(40)32(43)37-25-15-16-25)39-33(44)45-29(21-10-7-6-8-11-21)34(2,3)23-12-9-13-24(35)20-23/h6-13,20,22,25-29,40H,4-5,14-19H2,1-3H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)/t22?,26-,27-,28?,29?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 641.21 g/mol, XLogP of 4.29, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).