2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

C30H35Cl2N3O6 — CID 175380265

IUPAC2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC(NC(=O)OC(c1cccc(Cl)c1)C1(c2cccc(Cl)c2)CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C30H35Cl2N3O6/c1-17(2)13-23(27(37)34-24(28(38)39)15-19-9-12-33-26(19)36)35-29(40)41-25(18-5-3-7-21(31)14-18)30(10-11-30)20-6-4-8-22(32)16-20/h3-8,14,16-17,19,23-25H,9-13,15H2,1-2H3,(H,33,36)(H,34,37)(H,35,40)(H,38,39)/t19-,23?,24?,25?/m0/s1
InChIKeyZCWRZGYZVCZMEU-DREXYQNESA-N
MW604.53 g/mol
LogP5.00
Rot. Bonds12

About 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 175380265) has the molecular formula C30H35Cl2N3O6 and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
PubChem CID175380265
Molecular FormulaC30H35Cl2N3O6
Molecular Weight604.53 g/mol
Exact Mass603.19
IUPAC Name2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC(NC(=O)OC(c1cccc(Cl)c1)C1(c2cccc(Cl)c2)CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C30H35Cl2N3O6/c1-17(2)13-23(27(37)34-24(28(38)39)15-19-9-12-33-26(19)36)35-29(40)41-25(18-5-3-7-21(31)14-18)30(10-11-30)20-6-4-8-22(32)16-20/h3-8,14,16-17,19,23-25H,9-13,15H2,1-2H3,(H,33,36)(H,34,37)(H,35,40)(H,38,39)/t19-,23?,24?,25?/m0/s1
InChIKeyZCWRZGYZVCZMEU-DREXYQNESA-N
XLogP5.00
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

[[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 167455655
[[1-(3-fluorophenyl)cyclopropyl]-phenylmethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167455481
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
(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)-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 167455444
2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166771748
[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156884542
[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
[(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]methyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 171715962
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (CID 175380265) is 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is CC(C)CC(NC(=O)OC(c1cccc(Cl)c1)C1(c2cccc(Cl)c2)CC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O.
What is the InChIKey of 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The InChIKey is ZCWRZGYZVCZMEU-DREXYQNESA-N. The full InChI is InChI=1S/C30H35Cl2N3O6/c1-17(2)13-23(27(37)34-24(28(38)39)15-19-9-12-33-26(19)36)35-29(40)41-25(18-5-3-7-21(31)14-18)30(10-11-30)20-6-4-8-22(32)16-20/h3-8,14,16-17,19,23-25H,9-13,15H2,1-2H3,(H,33,36)(H,34,37)(H,35,40)(H,38,39)/t19-,23?,24?,25?/m0/s1.
What are the key properties of 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 604.53 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3-chlorophenyl)-[1-(3-chlorophenyl)cyclopropyl]methoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 175380265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).