(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C29H30Cl2N6O4S — CID 18739648

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18739648) has the molecular formula C29H30Cl2N6O4S and a molecular weight of 629.57 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 18739648
• Molecular Formula: C29H30Cl2N6O4S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.14
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccn4c(C)c(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C29H30Cl2N6O4S/c1-17-18(2)36-13-4-6-24(28(36)35-17)41-16-21-22(30)11-12-25(26(21)31)42(39,40)37-14-3-5-23(37)29(38)34-15-19-7-9-20(10-8-19)27(32)33/h4,6-13,23H,3,5,14-16H2,1-2H3,(H3,32,33)(H,34,38)/t23-/m0/s1
• InChIKey: PESMGSWUFREYHL-QHCPKHFHSA-N
• XLogP: 4.59
• TPSA: 142.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18739648) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccn4c(C)c(C)nc34)c2Cl)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is PESMGSWUFREYHL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30Cl2N6O4S/c1-17-18(2)36-13-4-6-24(28(36)35-17)41-16-21-22(30)11-12-25(26(21)31)42(39,40)37-14-3-5-23(37)29(38)34-15-19-7-9-20(10-8-19)27(32)33/h4,6-13,23H,3,5,14-16H2,1-2H3,(H3,32,33)(H,34,38)/t23-/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 629.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18739648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).