2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid

C28H30N4O5 — CID 10239207

IUPAC2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C28H30N4O5/c1-18(33)30-25(13-7-8-16-29)27(35)31-20-14-15-21(23(17-20)19-9-3-2-4-10-19)26(34)32-24-12-6-5-11-22(24)28(36)37/h2-6,9-12,14-15,17,25H,7-8,13,16,29H2,1H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t25-/m0/s1
InChIKeyLRCTVKCBQRORGW-VWLOTQADSA-N
MW502.57 g/mol
LogP3.88
Rot. Bonds11

About 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid

2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid (PubChem CID 10239207) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid
PubChem CID10239207
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C28H30N4O5/c1-18(33)30-25(13-7-8-16-29)27(35)31-20-14-15-21(23(17-20)19-9-3-2-4-10-19)26(34)32-24-12-6-5-11-22(24)28(36)37/h2-6,9-12,14-15,17,25H,7-8,13,16,29H2,1H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t25-/m0/s1
InChIKeyLRCTVKCBQRORGW-VWLOTQADSA-N
XLogP3.88
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
CID 10151955
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
CID 91127715
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
CID 91260086
5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoic acid
CID 88581863
3-[[5-acetamido-6-[[1-[[6-amino-1-[[1-[[1-carboxy-5-[(3-carboxy-2-hydroxybenzoyl)amino]pentyl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-hydroxybenzoic acid
CID 166718392
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
N-[5-amino-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-phenylbenzamide
CID 123327979

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid (CID 10239207) is 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid is CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid?
The InChIKey is LRCTVKCBQRORGW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-18(33)30-25(13-7-8-16-29)27(35)31-20-14-15-21(23(17-20)19-9-3-2-4-10-19)26(34)32-24-12-6-5-11-22(24)28(36)37/h2-6,9-12,14-15,17,25H,7-8,13,16,29H2,1H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t25-/m0/s1.
What are the key properties of 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid?
2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid has a molecular weight of 502.57 g/mol, XLogP of 3.88, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 10239207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).