(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid

C26H35ClN4O7S — CID 23587599

About (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid

(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid (PubChem CID 23587599) has the molecular formula C26H35ClN4O7S and a molecular weight of 583.11 g/mol. Its IUPAC name is (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid
• PubChem CID: 23587599
• Molecular Formula: C26H35ClN4O7S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.19
• IUPAC Name: (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid
• SMILES: COc1cc(NC(=O)N[C@H]2CN(S(=O)(=O)O)C[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C26H35ClN4O7S/c1-36-23-13-20(14-24(37-2)25(23)38-3)28-26(32)29-21-15-31(39(33,34)35)16-22(21)30-10-8-18(9-11-30)12-17-4-6-19(27)7-5-17/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,28,29,32)(H,33,34,35)/t21-,22-/m0/s1
• InChIKey: XQEVJTVVSFEHQR-VXKWHMMOSA-N
• XLogP: 3.30
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
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 (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid?

The IUPAC name of (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid (CID 23587599) is (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid.

What is the SMILES notation for (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid?

The canonical SMILES for (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid is COc1cc(NC(=O)N[C@H]2CN(S(=O)(=O)O)C[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid?

The InChIKey is XQEVJTVVSFEHQR-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H35ClN4O7S/c1-36-23-13-20(14-24(37-2)25(23)38-3)28-26(32)29-21-15-31(39(33,34)35)16-22(21)30-10-8-18(9-11-30)12-17-4-6-19(27)7-5-17/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,28,29,32)(H,33,34,35)/t21-,22-/m0/s1.

What are the key properties of (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid?

(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid has a molecular weight of 583.11 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid is sourced from PubChem (CID 23587599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).