benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate

C32H31N5O5 — CID 70230536

IUPACbenzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILESNC(=NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C32H31N5O5/c33-28(20-23-10-4-1-5-11-23)29(38)35-26-16-18-27(19-17-26)37(32(40)42-22-25-14-8-3-9-15-25)30(34)36-31(39)41-21-24-12-6-2-7-13-24/h1-19,28H,20-22,33H2,(H,35,38)(H2,34,36,39)/t28-/m0/s1
InChIKeyZKBFTLDNDJWXRO-NDEPHWFRSA-N
MW565.63 g/mol
LogP4.99
Rot. Bonds9

About benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate

benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate (PubChem CID 70230536) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
PubChem CID70230536
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC Namebenzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILESNC(=NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C32H31N5O5/c33-28(20-23-10-4-1-5-11-23)29(38)35-26-16-18-27(19-17-26)37(32(40)42-22-25-14-8-3-9-15-25)30(34)36-31(39)41-21-24-12-6-2-7-13-24/h1-19,28H,20-22,33H2,(H,35,38)(H2,34,36,39)/t28-/m0/s1
InChIKeyZKBFTLDNDJWXRO-NDEPHWFRSA-N
XLogP4.99
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate 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

methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate
CID 22995852
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The IUPAC name of benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate (CID 70230536) is benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The canonical SMILES for benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate is NC(=NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The InChIKey is ZKBFTLDNDJWXRO-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N5O5/c33-28(20-23-10-4-1-5-11-23)29(38)35-26-16-18-27(19-17-26)37(32(40)42-22-25-14-8-3-9-15-25)30(34)36-31(39)41-21-24-12-6-2-7-13-24/h1-19,28H,20-22,33H2,(H,35,38)(H2,34,36,39)/t28-/m0/s1.
What are the key properties of benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate?
benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate has a molecular weight of 565.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate is sourced from PubChem (CID 70230536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).