(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid

C32H38N4O5 — CID 130215550

IUPAC(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
SMILESNCCCCC(NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C32H38N4O5/c33-21-5-4-8-28(32(41)36-27(31(34)40)18-20-30(38)39)35-29(37)19-11-22-9-12-24(13-10-22)26-16-14-25(15-17-26)23-6-2-1-3-7-23/h1-3,6-7,9-10,12-17,27-28H,4-5,8,11,18-21,33H2,(H2,34,40)(H,35,37)(H,36,41)(H,38,39)/t27-,28?/m0/s1
InChIKeyTYSBKRRVVCMKQG-MBMZGMDYSA-N
MW558.68 g/mol
LogP3.40
Rot. Bonds16

About (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 130215550) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
PubChem CID130215550
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
SMILESNCCCCC(NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C32H38N4O5/c33-21-5-4-8-28(32(41)36-27(31(34)40)18-20-30(38)39)35-29(37)19-11-22-9-12-24(13-10-22)26-16-14-25(15-17-26)23-6-2-1-3-7-23/h1-3,6-7,9-10,12-17,27-28H,4-5,8,11,18-21,33H2,(H2,34,40)(H,35,37)(H,36,41)(H,38,39)/t27-,28?/m0/s1
InChIKeyTYSBKRRVVCMKQG-MBMZGMDYSA-N
XLogP3.40
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]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

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991967
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid (CID 130215550) is (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
The InChIKey is TYSBKRRVVCMKQG-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H38N4O5/c33-21-5-4-8-28(32(41)36-27(31(34)40)18-20-30(38)39)35-29(37)19-11-22-9-12-24(13-10-22)26-16-14-25(15-17-26)23-6-2-1-3-7-23/h1-3,6-7,9-10,12-17,27-28H,4-5,8,11,18-21,33H2,(H2,34,40)(H,35,37)(H,36,41)(H,38,39)/t27-,28?/m0/s1.
What are the key properties of (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 558.68 g/mol, XLogP of 3.40, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130215550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).