N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide

C42H52FN5O7S — CID 44506875

About N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506875) has the molecular formula C42H52FN5O7S and a molecular weight of 789.97 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506875
• Molecular Formula: C42H52FN5O7S
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.36
• IUPAC Name: N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C42H52FN5O7S/c1-28-24-48(29(2)27-49)42(51)36-23-34(46-56(52,53)35-19-16-33(43)17-20-35)18-21-39(36)55-30(3)9-7-8-22-54-40(28)26-47(4)25-31-12-14-32(15-13-31)41(50)45-38-11-6-5-10-37(38)44/h5-6,10-21,23,28-30,40,46,49H,7-9,22,24-27,44H2,1-4H3,(H,45,50)/t28-,29+,30+,40+/m0/s1
• InChIKey: HOBLGNRWGMWRGX-SUERDDPBSA-N
• XLogP: 6.39
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide (CID 44506875) is N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is HOBLGNRWGMWRGX-SUERDDPBSA-N. The full InChI is InChI=1S/C42H52FN5O7S/c1-28-24-48(29(2)27-49)42(51)36-23-34(46-56(52,53)35-19-16-33(43)17-20-35)18-21-39(36)55-30(3)9-7-8-22-54-40(28)26-47(4)25-31-12-14-32(15-13-31)41(50)45-38-11-6-5-10-37(38)44/h5-6,10-21,23,28-30,40,46,49H,7-9,22,24-27,44H2,1-4H3,(H,45,50)/t28-,29+,30+,40+/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 789.97 g/mol, XLogP of 6.39, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(3R,9S,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).