(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C25H21ClN4O5S — CID 68819411

IUPAC(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(NCc1cccc2[nH]ccc12)c1ccc(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1
InChIInChI=1S/C25H21ClN4O5S/c26-18-11-14(22(31)28-12-15-3-1-4-19-16(15)8-9-27-19)6-7-17(18)23(32)30-20(25(34)35)13-29-24(33)21-5-2-10-36-21/h1-11,20,27H,12-13H2,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/t20-/m0/s1
InChIKeyYADGNWUZFXTPAA-FQEVSTJZSA-N
MW524.99 g/mol
LogP3.43
Rot. Bonds9

About (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 68819411) has the molecular formula C25H21ClN4O5S and a molecular weight of 524.99 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID68819411
Molecular FormulaC25H21ClN4O5S
Molecular Weight524.99 g/mol
Exact Mass524.09
IUPAC Name(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(NCc1cccc2[nH]ccc12)c1ccc(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1
InChIInChI=1S/C25H21ClN4O5S/c26-18-11-14(22(31)28-12-15-3-1-4-19-16(15)8-9-27-19)6-7-17(18)23(32)30-20(25(34)35)13-29-24(33)21-5-2-10-36-21/h1-11,20,27H,12-13H2,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/t20-/m0/s1
InChIKeyYADGNWUZFXTPAA-FQEVSTJZSA-N
XLogP3.43
TPSA140.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.99
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

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Related Compounds

methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520
(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 70070711
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
(2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
CID 68819713
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(3-thiophen-2-ylprop-2-enoylamino)propanoic acid
CID 68821761
(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23799051
(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
CID 68819734
(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68820916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 68819411) is (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is O=C(NCc1cccc2[nH]ccc12)c1ccc(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is YADGNWUZFXTPAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21ClN4O5S/c26-18-11-14(22(31)28-12-15-3-1-4-19-16(15)8-9-27-19)6-7-17(18)23(32)30-20(25(34)35)13-29-24(33)21-5-2-10-36-21/h1-11,20,27H,12-13H2,(H,28,31)(H,29,33)(H,30,32)(H,34,35)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 524.99 g/mol, XLogP of 3.43, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 68819411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).