benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate

C31H44N4O7 — CID 10817123

About benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate

benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate (PubChem CID 10817123) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate
• PubChem CID: 10817123
• Molecular Formula: C31H44N4O7
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate
• SMILES: CNN(CC(C)C)C(=O)O[C@H](Cc1ccccc1)C(=O)N(C)N(CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H44N4O7/c1-22(2)19-34(32-6)30(38)42-27(18-25-14-10-8-11-15-25)28(36)33(7)35(20-23(3)4)31(39)41-24(5)29(37)40-21-26-16-12-9-13-17-26/h8-17,22-24,27,32H,18-21H2,1-7H3/t24-,27-/m1/s1
• InChIKey: RZEMWLDRLKPACW-SHQCIBLASA-N
• XLogP: 4.43
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate?

The IUPAC name of benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate (CID 10817123) is benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate.

What is the SMILES notation for benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate?

The canonical SMILES for benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate is CNN(CC(C)C)C(=O)O[C@H](Cc1ccccc1)C(=O)N(C)N(CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate?

The InChIKey is RZEMWLDRLKPACW-SHQCIBLASA-N. The full InChI is InChI=1S/C31H44N4O7/c1-22(2)19-34(32-6)30(38)42-27(18-25-14-10-8-11-15-25)28(36)33(7)35(20-23(3)4)31(39)41-24(5)29(37)40-21-26-16-12-9-13-17-26/h8-17,22-24,27,32H,18-21H2,1-7H3/t24-,27-/m1/s1.

What are the key properties of benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate?

benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate has a molecular weight of 584.71 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[methyl-[(2R)-2-[methylamino(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoyl]amino]-(2-methylpropyl)carbamoyl]oxypropanoate is sourced from PubChem (CID 10817123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).