methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate

C31H34N2O7 — CID 100923444

About methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate

methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate (PubChem CID 100923444) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate
• PubChem CID: 100923444
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate
• SMILES: COC(=O)c1ccc(OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C31H34N2O7/c1-21(2)18-27(30(36)40-25-16-14-24(15-17-25)29(35)38-3)32-28(34)26(19-22-10-6-4-7-11-22)33-31(37)39-20-23-12-8-5-9-13-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,32,34)(H,33,37)/t26-,27-/m0/s1
• InChIKey: POLXZPALNXWVLE-SVBPBHIXSA-N
• XLogP: 4.45
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate?

The IUPAC name of methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate (CID 100923444) is methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate.

What is the SMILES notation for methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate?

The canonical SMILES for methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate?

The InChIKey is POLXZPALNXWVLE-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-21(2)18-27(30(36)40-25-16-14-24(15-17-25)29(35)38-3)32-28(34)26(19-22-10-6-4-7-11-22)33-31(37)39-20-23-12-8-5-9-13-23/h4-17,21,26-27H,18-20H2,1-3H3,(H,32,34)(H,33,37)/t26-,27-/m0/s1.

What are the key properties of methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate?

methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate has a molecular weight of 546.62 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate is sourced from PubChem (CID 100923444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).