methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate

C29H33N5O5 — CID 15338882

About methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate

methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate (PubChem CID 15338882) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
• PubChem CID: 15338882
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
• SMILES: COC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C29H33N5O5/c1-39-29(38)34-28(30)31-18-8-13-24(26(36)32-19-20-14-16-23(35)17-15-20)33-27(37)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,24-25,35H,8,13,18-19H2,1H3,(H,32,36)(H,33,37)(H3,30,31,34,38)/t24-/m1/s1
• InChIKey: RCEPKPUPTVYQJA-XMMPIXPASA-N
• XLogP: 2.78
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The IUPAC name of methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate (CID 15338882) is methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate.

What is the SMILES notation for methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The canonical SMILES for methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate is COC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The InChIKey is RCEPKPUPTVYQJA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33N5O5/c1-39-29(38)34-28(30)31-18-8-13-24(26(36)32-19-20-14-16-23(35)17-15-20)33-27(37)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,24-25,35H,8,13,18-19H2,1H3,(H,32,36)(H,33,37)(H3,30,31,34,38)/t24-/m1/s1.

What are the key properties of methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate?

methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate has a molecular weight of 531.61 g/mol, XLogP of 2.78, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate is sourced from PubChem (CID 15338882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).