benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C30H35N5O6 — CID 70140048

About benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 70140048) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• PubChem CID: 70140048
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• SMILES: C[C@@H](N[C@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O)c1ccc(O)cc1
• InChI: InChI=1S/C30H35N5O6/c1-21(24-14-16-25(36)17-15-24)33-26(27(31)37)13-8-18-32-28(34-29(38)40-19-22-9-4-2-5-10-22)35-30(39)41-20-23-11-6-3-7-12-23/h2-7,9-12,14-17,21,26,33,36H,8,13,18-20H2,1H3,(H2,31,37)(H2,32,34,35,38,39)/t21-,26-/m1/s1
• InChIKey: SADGBHIORQYDOZ-QFQXNSOFSA-N
• XLogP: 3.89
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 70140048) is benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is C[C@@H](N[C@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O)c1ccc(O)cc1.

What is the InChIKey of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The InChIKey is SADGBHIORQYDOZ-QFQXNSOFSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-21(24-14-16-25(36)17-15-24)33-26(27(31)37)13-8-18-32-28(34-29(38)40-19-22-9-4-2-5-10-22)35-30(39)41-20-23-11-6-3-7-12-23/h2-7,9-12,14-17,21,26,33,36H,8,13,18-20H2,1H3,(H2,31,37)(H2,32,34,35,38,39)/t21-,26-/m1/s1.

What are the key properties of benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 561.64 g/mol, XLogP of 3.89, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 70140048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).