4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide

C27H30N4O4 — CID 10151955

IUPAC4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C27H30N4O4/c1-18(32)29-25(12-5-6-15-28)27(35)31-21-13-14-23(24(17-21)19-8-3-2-4-9-19)26(34)30-20-10-7-11-22(33)16-20/h2-4,7-11,13-14,16-17,25,33H,5-6,12,15,28H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyRINAWAFYNNFHHX-VWLOTQADSA-N
MW474.56 g/mol
LogP3.88
Rot. Bonds10

About 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide

4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide (PubChem CID 10151955) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
PubChem CID10151955
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C27H30N4O4/c1-18(32)29-25(12-5-6-15-28)27(35)31-21-13-14-23(24(17-21)19-8-3-2-4-9-19)26(34)30-20-10-7-11-22(33)16-20/h2-4,7-11,13-14,16-17,25,33H,5-6,12,15,28H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyRINAWAFYNNFHHX-VWLOTQADSA-N
XLogP3.88
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid
CID 10239207
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
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
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
3-[[4-(N-[(2S)-2-acetamido-6-(phenylmethoxycarbonylamino)hexanoyl]anilino)-2-phenylbenzoyl]amino]benzoic acid
CID 70212162
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
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
benzyl N-[5-acetamido-6-oxo-6-(3-sulfamoylanilino)hexyl]carbamate
CID 86279149
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide?
The IUPAC name of 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide (CID 10151955) is 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide?
The canonical SMILES for 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide is CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)c(-c2ccccc2)c1.
What is the InChIKey of 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide?
The InChIKey is RINAWAFYNNFHHX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18(32)29-25(12-5-6-15-28)27(35)31-21-13-14-23(24(17-21)19-8-3-2-4-9-19)26(34)30-20-10-7-11-22(33)16-20/h2-4,7-11,13-14,16-17,25,33H,5-6,12,15,28H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide?
4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide has a molecular weight of 474.56 g/mol, XLogP of 3.88, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide is sourced from PubChem (CID 10151955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).