[benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

C39H51N5O9 — CID 46843160

About [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid

[benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (PubChem CID 46843160) has the molecular formula C39H51N5O9 and a molecular weight of 733.86 g/mol. Its IUPAC name is [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

Molecular Properties

• Compound Name: [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
• PubChem CID: 46843160
• Molecular Formula: C39H51N5O9
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.37
• IUPAC Name: [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCCN(C(=O)O)N(Cc1ccccc1)C(=O)N(NC(=O)OC(C)(C)C)c1cccc(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C39H51N5O9/c1-38(2,3)52-34(46)40-24-15-7-8-16-25-42(37(49)50)43(27-29-18-11-9-12-19-29)36(48)44(41-35(47)53-39(4,5)6)32-23-17-22-31(26-32)33(45)51-28-30-20-13-10-14-21-30/h9-14,17-23,26H,7-8,15-16,24-25,27-28H2,1-6H3,(H,40,46)(H,41,47)(H,49,50)
• InChIKey: ZEOVCOQXLYQBGV-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

The IUPAC name of [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid (CID 46843160) is [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid.

What is the SMILES notation for [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

The canonical SMILES for [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is CC(C)(C)OC(=O)NCCCCCCN(C(=O)O)N(Cc1ccccc1)C(=O)N(NC(=O)OC(C)(C)C)c1cccc(C(=O)OCc2ccccc2)c1.

What is the InChIKey of [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

The InChIKey is ZEOVCOQXLYQBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O9/c1-38(2,3)52-34(46)40-24-15-7-8-16-25-42(37(49)50)43(27-29-18-11-9-12-19-29)36(48)44(41-35(47)53-39(4,5)6)32-23-17-22-31(26-32)33(45)51-28-30-20-13-10-14-21-30/h9-14,17-23,26H,7-8,15-16,24-25,27-28H2,1-6H3,(H,40,46)(H,41,47)(H,49,50).

What are the key properties of [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid?

[benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid has a molecular weight of 733.86 g/mol, XLogP of 7.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [benzyl-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylmethoxycarbonylphenyl)carbamoyl]amino]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid is sourced from PubChem (CID 46843160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).