(2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid

C30H35N3O3 — CID 71745662

IUPAC(2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid
SMILESCCC[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)C(C)(C)N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C30H35N3O3/c1-5-14-26(28(34)35)31-27(23-17-10-7-11-18-23)24-19-12-13-20-25(24)32-29(36)30(3,4)33-21(2)22-15-8-6-9-16-22/h6-13,15-21,26,33H,5,14H2,1-4H3,(H,32,36)(H,34,35)/b31-27+/t21-,26+/m0/s1
InChIKeyJOYNSPCOBYSZNF-KFRWHVLASA-N
MW485.63 g/mol
LogP5.85
Rot. Bonds11

About (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid

(2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid (PubChem CID 71745662) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid
PubChem CID71745662
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid
SMILESCCC[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)C(C)(C)N[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C30H35N3O3/c1-5-14-26(28(34)35)31-27(23-17-10-7-11-18-23)24-19-12-13-20-25(24)32-29(36)30(3,4)33-21(2)22-15-8-6-9-16-22/h6-13,15-21,26,33H,5,14H2,1-4H3,(H,32,36)(H,34,35)/b31-27+/t21-,26+/m0/s1
InChIKeyJOYNSPCOBYSZNF-KFRWHVLASA-N
XLogP5.85
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic 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

(2R)-4-hydroxy-2-[[[2-[[2-methyl-1-oxido-2-[[(1S)-1-phenylethyl]amino]propylidene]amino]phenyl]-phenylmethylidene]amino]butanoate;nickel(2+)
CID 71745853
(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid
CID 132608283
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]propanoic acid
CID 3470056
2-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]pent-4-ynoic acid
CID 10983297
2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
CID 118879517
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61157007
tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 11328570
(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid
CID 51032472
2-(3-phenylbutylamino)benzoic acid
CID 63423081

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid (CID 71745662) is (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid is CCC[C@@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)C(C)(C)N[C@@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid?
The InChIKey is JOYNSPCOBYSZNF-KFRWHVLASA-N. The full InChI is InChI=1S/C30H35N3O3/c1-5-14-26(28(34)35)31-27(23-17-10-7-11-18-23)24-19-12-13-20-25(24)32-29(36)30(3,4)33-21(2)22-15-8-6-9-16-22/h6-13,15-21,26,33H,5,14H2,1-4H3,(H,32,36)(H,34,35)/b31-27+/t21-,26+/m0/s1.
What are the key properties of (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid?
(2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid has a molecular weight of 485.63 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[2-[[2-methyl-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]phenyl]-phenylmethylidene]amino]pentanoic acid is sourced from PubChem (CID 71745662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).