(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid

C47H48N4O8 — CID 57176025

IUPAC(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid
SMILESCOc1ccc([C@H](C2CC2)N(C(=O)C(c2ccccc2)c2ccccc2)[C@](C(=O)O)(C(=O)OCc2ccccc2)C(CCN=C(N)N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C47H48N4O8/c1-57-38-26-24-37(25-27-38)41(36-22-23-36)51(42(52)40(34-18-10-4-11-19-34)35-20-12-5-13-21-35)47(44(54)55,45(56)59-31-33-16-8-3-9-17-33)39(28-29-50-46(48)49)43(53)58-30-32-14-6-2-7-15-32/h2-21,24-27,36,39-41H,22-23,28-31H2,1H3,(H,54,55)(H4,48,49,50)/t39?,41-,47+/m0/s1
InChIKeyFMHNCFJNNZHUND-MYVQYXHISA-N
MW796.92 g/mol
LogP6.40
Rot. Bonds19

About (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid

(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid (PubChem CID 57176025) has the molecular formula C47H48N4O8 and a molecular weight of 796.92 g/mol. Its IUPAC name is (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid
PubChem CID57176025
Molecular FormulaC47H48N4O8
Molecular Weight796.92 g/mol
Exact Mass796.35
IUPAC Name(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid
SMILESCOc1ccc([C@H](C2CC2)N(C(=O)C(c2ccccc2)c2ccccc2)[C@](C(=O)O)(C(=O)OCc2ccccc2)C(CCN=C(N)N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C47H48N4O8/c1-57-38-26-24-37(25-27-38)41(36-22-23-36)51(42(52)40(34-18-10-4-11-19-34)35-20-12-5-13-21-35)47(44(54)55,45(56)59-31-33-16-8-3-9-17-33)39(28-29-50-46(48)49)43(53)58-30-32-14-6-2-7-15-32/h2-21,24-27,36,39-41H,22-23,28-31H2,1H3,(H,54,55)(H4,48,49,50)/t39?,41-,47+/m0/s1
InChIKeyFMHNCFJNNZHUND-MYVQYXHISA-N
XLogP6.40
TPSA183.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)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

benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57205788
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
benzyl N-[(2R)-5-(diaminomethylideneamino)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-oxopentan-2-yl]-N-(2,2-diphenylacetyl)carbamate
CID 139896053
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(3-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57106675
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
CID 54165273
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
CID 102390284
(2R)-3-(4-aminophenyl)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57038664
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid?
The IUPAC name of (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid (CID 57176025) is (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid.
What is the SMILES notation for (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid?
The canonical SMILES for (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid is COc1ccc([C@H](C2CC2)N(C(=O)C(c2ccccc2)c2ccccc2)[C@](C(=O)O)(C(=O)OCc2ccccc2)C(CCN=C(N)N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid?
The InChIKey is FMHNCFJNNZHUND-MYVQYXHISA-N. The full InChI is InChI=1S/C47H48N4O8/c1-57-38-26-24-37(25-27-38)41(36-22-23-36)51(42(52)40(34-18-10-4-11-19-34)35-20-12-5-13-21-35)47(44(54)55,45(56)59-31-33-16-8-3-9-17-33)39(28-29-50-46(48)49)43(53)58-30-32-14-6-2-7-15-32/h2-21,24-27,36,39-41H,22-23,28-31H2,1H3,(H,54,55)(H4,48,49,50)/t39?,41-,47+/m0/s1.
What are the key properties of (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid?
(2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid has a molecular weight of 796.92 g/mol, XLogP of 6.40, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-(2,2-diphenylacetyl)amino]-5-(diaminomethylideneamino)-2,3-bis(phenylmethoxycarbonyl)pentanoic acid is sourced from PubChem (CID 57176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).