benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate

C43H63N5O7 — CID 174625165

About benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate

benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 174625165) has the molecular formula C43H63N5O7 and a molecular weight of 762.01 g/mol. Its IUPAC name is benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
• PubChem CID: 174625165
• Molecular Formula: C43H63N5O7
• Molecular Weight: 762.01 g/mol
• Exact Mass: 761.47
• IUPAC Name: benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)CC(NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(Cc1ccccc1)N=C=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C43H63N5O7/c1-28(2)21-35(45-39(50)37(23-30(5)6)47(9)41(52)34(44-27-49)25-32-17-13-11-14-18-32)42(53)48(10)38(24-31(7)8)40(51)46-36(22-29(3)4)43(54)55-26-33-19-15-12-16-20-33/h11-20,28-31,34-38H,21-26H2,1-10H3,(H,45,50)(H,46,51)
• InChIKey: QYMUPPQHYLSSBL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 154.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.01
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 174625165) is benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate is CC(C)CC(NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(Cc1ccccc1)N=C=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The InChIKey is QYMUPPQHYLSSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N5O7/c1-28(2)21-35(45-39(50)37(23-30(5)6)47(9)41(52)34(44-27-49)25-32-17-13-11-14-18-32)42(53)48(10)38(24-31(7)8)40(51)46-36(22-29(3)4)43(54)55-26-33-19-15-12-16-20-33/h11-20,28-31,34-38H,21-26H2,1-10H3,(H,45,50)(H,46,51).

What are the key properties of benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?

benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 762.01 g/mol, XLogP of 5.48, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 174625165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).