3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid

C33H43ClN4O7S — CID 507611

IUPAC3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIInChI=1S/C33H43ClN4O7S/c1-19(2)17-45-33(44)37-28(20(3)4)31(41)38-16-24(21-8-6-5-7-9-21)15-27(38)30(40)36-26(18-46)29(39)35-13-12-22-10-11-23(32(42)43)14-25(22)34/h5-11,14,19-20,24,26-28,46H,12-13,15-18H2,1-4H3,(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t24-,26+,27+,28+/m1/s1
InChIKeyLCJLLSNUSFKXLL-DALQOBCZSA-N
MW675.25 g/mol
LogP3.90
Rot. Bonds14

About 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid

3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid (PubChem CID 507611) has the molecular formula C33H43ClN4O7S and a molecular weight of 675.25 g/mol. Its IUPAC name is 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
PubChem CID507611
Molecular FormulaC33H43ClN4O7S
Molecular Weight675.25 g/mol
Exact Mass674.25
IUPAC Name3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIInChI=1S/C33H43ClN4O7S/c1-19(2)17-45-33(44)37-28(20(3)4)31(41)38-16-24(21-8-6-5-7-9-21)15-27(38)30(40)36-26(18-46)29(39)35-13-12-22-10-11-23(32(42)43)14-25(22)34/h5-11,14,19-20,24,26-28,46H,12-13,15-18H2,1-4H3,(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t24-,26+,27+,28+/m1/s1
InChIKeyLCJLLSNUSFKXLL-DALQOBCZSA-N
XLogP3.90
TPSA154.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.25
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid 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

3,5-difluoro-4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507615
propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
CID 507614
(4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507585
3,5-difluoro-4-[2-[[(2S)-4,4,4-trifluoro-2-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507620
(4S)-5-[(2S,4S)-2-[[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507601
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507692
(2R,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-4-(4-chlorophenyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 166861808
2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21016869
2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid
CID 58606070
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507628
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22211019
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid (CID 507611) is 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C.
What is the InChIKey of 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
The InChIKey is LCJLLSNUSFKXLL-DALQOBCZSA-N. The full InChI is InChI=1S/C33H43ClN4O7S/c1-19(2)17-45-33(44)37-28(20(3)4)31(41)38-16-24(21-8-6-5-7-9-21)15-27(38)30(40)36-26(18-46)29(39)35-13-12-22-10-11-23(32(42)43)14-25(22)34/h5-11,14,19-20,24,26-28,46H,12-13,15-18H2,1-4H3,(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t24-,26+,27+,28+/m1/s1.
What are the key properties of 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid has a molecular weight of 675.25 g/mol, XLogP of 3.90, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 507611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).