(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide

C33H34Cl2N6O6S — CID 54353219

About (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide

(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 54353219) has the molecular formula C33H34Cl2N6O6S and a molecular weight of 713.64 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 54353219
• Molecular Formula: C33H34Cl2N6O6S
• Molecular Weight: 713.64 g/mol
• Exact Mass: 712.16
• IUPAC Name: (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(N)=NO)cc4)c3Cl)c2n1
• InChI: InChI=1S/C33H34Cl2N6O6S/c1-20-8-9-21-5-2-7-27(30(21)39-20)47-19-24-25(34)14-15-28(29(24)35)48(45,46)41-18-3-6-26(41)33(43)38-17-4-16-37-32(42)23-12-10-22(11-13-23)31(36)40-44/h2,5,7-15,26,44H,3-4,6,16-19H2,1H3,(H2,36,40)(H,37,42)(H,38,43)/t26-/m0/s1
• InChIKey: UHFXRUGZMLUGKQ-SANMLTNESA-N
• XLogP: 4.61
• TPSA: 176.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 54353219) is (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(N)=NO)cc4)c3Cl)c2n1.

What is the InChIKey of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide?

The InChIKey is UHFXRUGZMLUGKQ-SANMLTNESA-N. The full InChI is InChI=1S/C33H34Cl2N6O6S/c1-20-8-9-21-5-2-7-27(30(21)39-20)47-19-24-25(34)14-15-28(29(24)35)48(45,46)41-18-3-6-26(41)33(43)38-17-4-16-37-32(42)23-12-10-22(11-13-23)31(36)40-44/h2,5,7-15,26,44H,3-4,6,16-19H2,1H3,(H2,36,40)(H,37,42)(H,38,43)/t26-/m0/s1.

What are the key properties of (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide?

(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 713.64 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54353219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).