(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C32H33Cl2N7O6S — CID 18739650

About (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18739650) has the molecular formula C32H33Cl2N7O6S and a molecular weight of 714.63 g/mol. Its IUPAC name is (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 18739650
• Molecular Formula: C32H33Cl2N7O6S
• Molecular Weight: 714.63 g/mol
• Exact Mass: 713.16
• IUPAC Name: (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccn4c(=O)cc(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C32H33Cl2N7O6S/c1-19-17-27(42)40-15-3-6-25(30(40)39-19)47-18-22-23(33)11-12-26(28(22)34)48(45,46)41-16-2-5-24(41)32(44)38-14-4-13-37-31(43)21-9-7-20(8-10-21)29(35)36/h3,6-12,15,17,24H,2,4-5,13-14,16,18H2,1H3,(H3,35,36)(H,37,43)(H,38,44)/t24-/m0/s1
• InChIKey: JLQFEVKWGNOIGF-DEOSSOPVSA-N
• XLogP: 3.26
• TPSA: 189.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18739650) is (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(C(=O)NCCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccn4c(=O)cc(C)nc34)c2Cl)cc1.

What is the InChIKey of (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is JLQFEVKWGNOIGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33Cl2N7O6S/c1-19-17-27(42)40-15-3-6-25(30(40)39-19)47-18-22-23(33)11-12-26(28(22)34)48(45,46)41-16-2-5-24(41)32(44)38-14-4-13-37-31(43)21-9-7-20(8-10-21)29(35)36/h3,6-12,15,17,24H,2,4-5,13-14,16,18H2,1H3,(H3,35,36)(H,37,43)(H,38,44)/t24-/m0/s1.

What are the key properties of (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 714.63 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18739650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).