methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate

C32H38N4O7S — CID 70052601

About methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate

methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate (PubChem CID 70052601) has the molecular formula C32H38N4O7S and a molecular weight of 622.74 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate
• PubChem CID: 70052601
• Molecular Formula: C32H38N4O7S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.25
• IUPAC Name: methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NCCNC(=O)OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H38N4O7S/c1-23-10-16-27(17-11-23)44(40,41)36-20-6-9-29(36)30(37)35-28(31(38)42-2)21-24-12-14-26(15-13-24)33-18-19-34-32(39)43-22-25-7-4-3-5-8-25/h3-5,7-8,10-17,28-29,33H,6,9,18-22H2,1-2H3,(H,34,39)(H,35,37)/t28-,29-/m0/s1
• InChIKey: QHSOUXBXHLITGU-VMPREFPWSA-N
• XLogP: 3.39
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	3.39
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 methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate (CID 70052601) is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NCCNC(=O)OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate?

The InChIKey is QHSOUXBXHLITGU-VMPREFPWSA-N. The full InChI is InChI=1S/C32H38N4O7S/c1-23-10-16-27(17-11-23)44(40,41)36-20-6-9-29(36)30(37)35-28(31(38)42-2)21-24-12-14-26(15-13-24)33-18-19-34-32(39)43-22-25-7-4-3-5-8-25/h3-5,7-8,10-17,28-29,33H,6,9,18-22H2,1-2H3,(H,34,39)(H,35,37)/t28-,29-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate?

methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate has a molecular weight of 622.74 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propanoate is sourced from PubChem (CID 70052601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).