(2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C31H41N3O8S — CID 156884659

About (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 156884659) has the molecular formula C31H41N3O8S and a molecular weight of 615.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 156884659
• Molecular Formula: C31H41N3O8S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.26
• IUPAC Name: (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OC(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H41N3O8S/c35-28-24(16-17-32-28)20-26(30(37)43(39,40)41)33-29(36)25(18-21-10-4-1-5-11-21)34-31(38)42-27(23-14-8-3-9-15-23)19-22-12-6-2-7-13-22/h2-3,6-9,12-15,21,24-27,30,37H,1,4-5,10-11,16-20H2,(H,32,35)(H,33,36)(H,34,38)(H,39,40,41)/t24-,25-,26-,27?,30?/m0/s1
• InChIKey: PSVVFPYTODZXLD-CGIJQCMQSA-N
• XLogP: 3.25
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 156884659) is (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OC(Cc1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is PSVVFPYTODZXLD-CGIJQCMQSA-N. The full InChI is InChI=1S/C31H41N3O8S/c35-28-24(16-17-32-28)20-26(30(37)43(39,40)41)33-29(36)25(18-21-10-4-1-5-11-21)34-31(38)42-27(23-14-8-3-9-15-23)19-22-12-6-2-7-13-22/h2-3,6-9,12-15,21,24-27,30,37H,1,4-5,10-11,16-20H2,(H,32,35)(H,33,36)(H,34,38)(H,39,40,41)/t24-,25-,26-,27?,30?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

(2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 615.75 g/mol, XLogP of 3.25, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 156884659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).