N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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

C37H51N5O7S — CID 44507194

About N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 44507194) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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: 44507194
• Molecular Formula: C37H51N5O7S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.35
• IUPAC Name: N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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(C)(=O)=O)ccc2O1
• InChI: InChI=1S/C37H51N5O7S/c1-25-21-42(26(2)24-43)37(45)31-20-30(40-50(5,46)47)17-18-34(31)49-27(3)10-8-9-19-48-35(25)23-41(4)22-28-13-15-29(16-14-28)36(44)39-33-12-7-6-11-32(33)38/h6-7,11-18,20,25-27,35,40,43H,8-10,19,21-24,38H2,1-5H3,(H,39,44)/t25-,26+,27+,35-/m0/s1
• InChIKey: YVPBSJDOMIDKSR-MJZSVGSSSA-N
• XLogP: 4.82
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	4.82
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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 44507194) is N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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(C)(=O)=O)ccc2O1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 YVPBSJDOMIDKSR-MJZSVGSSSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-25-21-42(26(2)24-43)37(45)31-20-30(40-50(5,46)47)17-18-34(31)49-27(3)10-8-9-19-48-35(25)23-41(4)22-28-13-15-29(16-14-28)36(44)39-33-12-7-6-11-32(33)38/h6-7,11-18,20,25-27,35,40,43H,8-10,19,21-24,38H2,1-5H3,(H,39,44)/t25-,26+,27+,35-/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 709.91 g/mol, XLogP of 4.82, 10 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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 44507194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).