N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

C25H30N4O8S — CID 10302614

About N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10302614) has the molecular formula C25H30N4O8S and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 10302614
• Molecular Formula: C25H30N4O8S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O
• InChI: InChI=1S/C25H30N4O8S/c1-16(2)12-19(27-24(31)17-8-9-21-22(13-17)37-15-36-21)25(32)26-18-6-5-10-28(14-20(18)30)38(34,35)23-7-3-4-11-29(23)33/h3-4,7-9,11,13,16,18-19H,5-6,10,12,14-15H2,1-2H3,(H,26,32)(H,27,31)/t18?,19-/m0/s1
• InChIKey: YSMQVHTZFXFKAI-GGYWPGCISA-N
• XLogP: 0.73
• TPSA: 158.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 10302614) is N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O.

What is the InChIKey of N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YSMQVHTZFXFKAI-GGYWPGCISA-N. The full InChI is InChI=1S/C25H30N4O8S/c1-16(2)12-19(27-24(31)17-8-9-21-22(13-17)37-15-36-21)25(32)26-18-6-5-10-28(14-20(18)30)38(34,35)23-7-3-4-11-29(23)33/h3-4,7-9,11,13,16,18-19H,5-6,10,12,14-15H2,1-2H3,(H,26,32)(H,27,31)/t18?,19-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10302614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).