N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C25H37N5O7S — CID 44505329

About N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 44505329) has the molecular formula C25H37N5O7S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 44505329
• Molecular Formula: C25H37N5O7S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)OCc2cnnn2CCCC1=O
• InChI: InChI=1S/C25H37N5O7S/c1-18-14-29(19(2)16-31)25(32)6-4-9-30-20(13-26-27-30)17-37-24(18)15-28(3)38(33,34)21-7-8-22-23(12-21)36-11-5-10-35-22/h7-8,12-13,18-19,24,31H,4-6,9-11,14-17H2,1-3H3/t18-,19+,24-/m0/s1
• InChIKey: OJWZSZMXEDUVHM-GLDPYIMESA-N
• XLogP: 1.28
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 44505329) is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)OCc2cnnn2CCCC1=O.

What is the InChIKey of N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is OJWZSZMXEDUVHM-GLDPYIMESA-N. The full InChI is InChI=1S/C25H37N5O7S/c1-18-14-29(19(2)16-31)25(32)6-4-9-30-20(13-26-27-30)17-37-24(18)15-28(3)38(33,34)21-7-8-22-23(12-21)36-11-5-10-35-22/h7-8,12-13,18-19,24,31H,4-6,9-11,14-17H2,1-3H3/t18-,19+,24-/m0/s1.

What are the key properties of N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 551.67 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 44505329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).