(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid

C23H31N5O4 — CID 71817810

IUPAC(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H31N5O4/c24-13-5-4-8-19(23(31)32)27-21(29)16-10-12-17(25)20(14-16)28-22(30)18(26)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,18-19H,4-5,8-9,11,13,24-26H2,(H,27,29)(H,28,30)(H,31,32)/t18-,19-/m0/s1
InChIKeyXPUCDWKMNQBXIH-OALUTQOASA-N
MW441.53 g/mol
LogP1.48
Rot. Bonds12

About (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid

(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid (PubChem CID 71817810) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
PubChem CID71817810
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H31N5O4/c24-13-5-4-8-19(23(31)32)27-21(29)16-10-12-17(25)20(14-16)28-22(30)18(26)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,18-19H,4-5,8-9,11,13,24-26H2,(H,27,29)(H,28,30)(H,31,32)/t18-,19-/m0/s1
InChIKeyXPUCDWKMNQBXIH-OALUTQOASA-N
XLogP1.48
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic 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

Fti 276
CID 395754
3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropoxycarbonylamino-propionic acid
CID 20667015
2-tert-Butoxycarbonylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191399
N-(4-(Methylamino)-benzoyl)-L-glutamic acid
CID 283555
(2S)-2-[[4-[[(2R)-2-acetamido-6-aminohexanoyl]amino]benzoyl]amino]butanedioic acid
CID 44385267
(3S)-4-anilino-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 145951845
(2S)-2-[[(1S)-1-carboxy-5-[N-[2-[(4-fluorobenzoyl)amino]ethyl]anilino]-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 145993125
3-[[2-(Benzylamino)-2-oxoacetyl]amino]benzoic acid
CID 1883477
(S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carbonyl]-amino}-4-methyl-pentanoic acid
CID 9866559
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 10576108
2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-(4-phenylcarboxamidophenyl)-(2S)-propanoic acid
CID 12043252
2-Acetylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666990

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid (CID 71817810) is (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid?
The InChIKey is XPUCDWKMNQBXIH-OALUTQOASA-N. The full InChI is InChI=1S/C23H31N5O4/c24-13-5-4-8-19(23(31)32)27-21(29)16-10-12-17(25)20(14-16)28-22(30)18(26)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,18-19H,4-5,8-9,11,13,24-26H2,(H,27,29)(H,28,30)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid has a molecular weight of 441.53 g/mol, XLogP of 1.48, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 71817810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).