(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid

C31H38N4O4 — CID 149431911

IUPAC(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
SMILES[H]/N=C(\N)N(CC)CCC[C@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)c1ccc(OC)cc1
InChIInChI=1S/C31H38N4O4/c1-4-34(31(32)33)21-11-16-27(30(37)38)35(22(2)23-17-19-26(39-3)20-18-23)29(36)28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,22,27-28H,4,11,16,21H2,1-3H3,(H3,32,33)(H,37,38)/t22-,27-/m1/s1
InChIKeyZAQGZPUVWDZRIA-AJTFRIOCSA-N
MW530.67 g/mol
LogP4.87
Rot. Bonds13

About (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid

(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid (PubChem CID 149431911) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
PubChem CID149431911
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
SMILES[H]/N=C(\N)N(CC)CCC[C@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)c1ccc(OC)cc1
InChIInChI=1S/C31H38N4O4/c1-4-34(31(32)33)21-11-16-27(30(37)38)35(22(2)23-17-19-26(39-3)20-18-23)29(36)28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,22,27-28H,4,11,16,21H2,1-3H3,(H3,32,33)(H,37,38)/t22-,27-/m1/s1
InChIKeyZAQGZPUVWDZRIA-AJTFRIOCSA-N
XLogP4.87
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]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)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
CID 54165273
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57205788
(2R)-5-amino-2-[[(1R)-1-[4-(2-amino-2-oxoethyl)phenyl]ethyl]-(2,2-diphenylacetyl)amino]pentanoic acid
CID 57165599
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57106675
(2S)-N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 100694823
N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 119039574
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide
CID 54226546
1-(diethylamino)propan-2-yl 2-(4-methoxyphenyl)-2-phenylacetate;hydrochloride
CID 138399990
2-(4-methoxyphenyl)-5-phenylnonanimidamide
CID 173345917
benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate
CID 139896053
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid (CID 149431911) is (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid is [H]/N=C(\N)N(CC)CCC[C@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C)c1ccc(OC)cc1.
What is the InChIKey of (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid?
The InChIKey is ZAQGZPUVWDZRIA-AJTFRIOCSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-4-34(31(32)33)21-11-16-27(30(37)38)35(22(2)23-17-19-26(39-3)20-18-23)29(36)28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,22,27-28H,4,11,16,21H2,1-3H3,(H3,32,33)(H,37,38)/t22-,27-/m1/s1.
What are the key properties of (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid?
(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid has a molecular weight of 530.67 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid is sourced from PubChem (CID 149431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).