2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C23H41N3O8S — CID 166771777

About 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 166771777) has the molecular formula C23H41N3O8S and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 166771777
• Molecular Formula: C23H41N3O8S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: CC(C)CC(NC(=O)OCCCC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
• InChI: InChI=1S/C23H41N3O8S/c1-15(2)13-18(26-23(30)34-12-6-9-16-7-4-3-5-8-16)21(28)25-19(22(29)35(31,32)33)14-17-10-11-24-20(17)27/h15-19,22,29H,3-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t17-,18?,19?,22?/m0/s1
• InChIKey: SJYJYMIWXGRKBT-OLYSNNBPSA-N
• XLogP: 1.71
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 166771777) is 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)CC(NC(=O)OCCCC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O.

What is the InChIKey of 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is SJYJYMIWXGRKBT-OLYSNNBPSA-N. The full InChI is InChI=1S/C23H41N3O8S/c1-15(2)13-18(26-23(30)34-12-6-9-16-7-4-3-5-8-16)21(28)25-19(22(29)35(31,32)33)14-17-10-11-24-20(17)27/h15-19,22,29H,3-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t17-,18?,19?,22?/m0/s1.

What are the key properties of 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 519.66 g/mol, XLogP of 1.71, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 166771777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).