2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid

C35H40N4O9 — CID 54425150

About 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid

2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid (PubChem CID 54425150) has the molecular formula C35H40N4O9 and a molecular weight of 660.72 g/mol. Its IUPAC name is 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
• PubChem CID: 54425150
• Molecular Formula: C35H40N4O9
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.28
• IUPAC Name: 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
• SMILES: COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C35H40N4O9/c1-46-28-16-14-25(15-17-28)21-29(37-35(45)48-24-27-11-6-3-7-12-27)32(42)39-20-19-38(22-31(40)41)33(43)30(39)13-8-18-36-34(44)47-23-26-9-4-2-5-10-26/h2-7,9-12,14-17,29-30H,8,13,18-24H2,1H3,(H,36,44)(H,37,45)(H,40,41)/t29-,30-/m0/s1
• InChIKey: WDOOOAHRIFPHBG-KYJUHHDHSA-N
• XLogP: 3.36
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid (CID 54425150) is 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid is COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1.

What is the InChIKey of 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid?

The InChIKey is WDOOOAHRIFPHBG-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H40N4O9/c1-46-28-16-14-25(15-17-28)21-29(37-35(45)48-24-27-11-6-3-7-12-27)32(42)39-20-19-38(22-31(40)41)33(43)30(39)13-8-18-36-34(44)47-23-26-9-4-2-5-10-26/h2-7,9-12,14-17,29-30H,8,13,18-24H2,1H3,(H,36,44)(H,37,45)(H,40,41)/t29-,30-/m0/s1.

What are the key properties of 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid?

2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid has a molecular weight of 660.72 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 54425150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).