methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C31H36N2O5 — CID 59774953

About methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 59774953) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 59774953
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(C(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C31H36N2O5/c1-31(2,3)38-30(36)32-20-12-19-26(29(35)37-4)33-28(34)25-18-11-17-24(21-25)27(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-11,13-18,21,26-27H,12,19-20H2,1-4H3,(H,32,36)(H,33,34)/t26-/m0/s1
• InChIKey: SNJZNTCEAQYTME-SANMLTNESA-N
• XLogP: 5.44
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 59774953) is methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(C(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is SNJZNTCEAQYTME-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N2O5/c1-31(2,3)38-30(36)32-20-12-19-26(29(35)37-4)33-28(34)25-18-11-17-24(21-25)27(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-11,13-18,21,26-27H,12,19-20H2,1-4H3,(H,32,36)(H,33,34)/t26-/m0/s1.

What are the key properties of methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 516.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 59774953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).