(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C33H31Cl2N5O8 — CID 155514892

IUPAC(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C33H31Cl2N5O8/c34-20-10-11-23-19(14-20)16-25(37-23)31(46)39-26(15-18-6-4-5-9-22(18)35)32(47)40-27(17-29(43)44)33(48)38-24(12-13-28(41)42)30(45)36-21-7-2-1-3-8-21/h1-11,14,16,24,26-27,37H,12-13,15,17H2,(H,36,45)(H,38,48)(H,39,46)(H,40,47)(H,41,42)(H,43,44)/t24-,26-,27-/m0/s1
InChIKeyZEBLUANOECYZRT-URORMMCBSA-N
MW696.54 g/mol
LogP3.76
Rot. Bonds15

About (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 155514892) has the molecular formula C33H31Cl2N5O8 and a molecular weight of 696.54 g/mol. Its IUPAC name is (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID155514892
Molecular FormulaC33H31Cl2N5O8
Molecular Weight696.54 g/mol
Exact Mass695.15
IUPAC Name(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C33H31Cl2N5O8/c34-20-10-11-23-19(14-20)16-25(37-23)31(46)39-26(15-18-6-4-5-9-22(18)35)32(47)40-27(17-29(43)44)33(48)38-24(12-13-28(41)42)30(45)36-21-7-2-1-3-8-21/h1-11,14,16,24,26-27,37H,12-13,15,17H2,(H,36,45)(H,38,48)(H,39,46)(H,40,47)(H,41,42)(H,43,44)/t24-,26-,27-/m0/s1
InChIKeyZEBLUANOECYZRT-URORMMCBSA-N
XLogP3.76
TPSA206.79 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.54
LogP ≤ 53.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic 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

2-methylpropyl (4S)-5-anilino-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]-4-(2-methylpropoxy)-4-oxobutanoyl]amino]-5-oxopentanoate
CID 166955209
4-[[3-carboxy-2-[[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
CID 172874893
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 71533537
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 20679219
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
5-chloro-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1H-indole-2-carboxamide
CID 46558117
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647

Frequently Asked Questions

What is the IUPAC name of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 155514892) is (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1.
What is the InChIKey of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZEBLUANOECYZRT-URORMMCBSA-N. The full InChI is InChI=1S/C33H31Cl2N5O8/c34-20-10-11-23-19(14-20)16-25(37-23)31(46)39-26(15-18-6-4-5-9-22(18)35)32(47)40-27(17-29(43)44)33(48)38-24(12-13-28(41)42)30(45)36-21-7-2-1-3-8-21/h1-11,14,16,24,26-27,37H,12-13,15,17H2,(H,36,45)(H,38,48)(H,39,46)(H,40,47)(H,41,42)(H,43,44)/t24-,26-,27-/m0/s1.
What are the key properties of (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 696.54 g/mol, XLogP of 3.76, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155514892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).