1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C23H41N3O8S — CID 166771677

About 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 166771677) has the molecular formula C23H41N3O8S and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 166771677
• Molecular Formula: C23H41N3O8S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.26
• IUPAC Name: 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: CCCC1CCC(OC(=O)NC(CC(C)C)C(=O)NC(C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O)CC1
• InChI: InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15?,16-,17?,18?,19?,22?/m0/s1
• InChIKey: VCQYBHSDNWQLAS-FWIYRHQESA-N
• XLogP: 1.70
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	1.70
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 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 166771677) is 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CCCC1CCC(OC(=O)NC(CC(C)C)C(=O)NC(C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O)CC1.

What is the InChIKey of 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is VCQYBHSDNWQLAS-FWIYRHQESA-N. The full InChI is InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15?,16-,17?,18?,19?,22?/m0/s1.

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

1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 519.66 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-2-[[4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 166771677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).