N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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

C42H55N7O7 — CID 44506873

About N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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 44506873) has the molecular formula C42H55N7O7 and a molecular weight of 769.94 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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: 44506873
• Molecular Formula: C42H55N7O7
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.42
• IUPAC Name: N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C42H55N7O7/c1-26-22-49(27(2)25-50)41(52)34-21-33(44-42(53)46-39-29(4)47-56-30(39)5)18-19-37(34)55-28(3)11-9-10-20-54-38(26)24-48(6)23-31-14-16-32(17-15-31)40(51)45-36-13-8-7-12-35(36)43/h7-8,12-19,21,26-28,38,50H,9-11,20,22-25,43H2,1-6H3,(H,45,51)(H2,44,46,53)/t26-,27+,28+,38-/m0/s1
• InChIKey: FFEBZLBIKVCIGF-NPZZYXLZSA-N
• XLogP: 6.70
• TPSA: 184.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.94
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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 44506873) is N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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 Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)OCCCC[C@@H](C)O2.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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 FFEBZLBIKVCIGF-NPZZYXLZSA-N. The full InChI is InChI=1S/C42H55N7O7/c1-26-22-49(27(2)25-50)41(52)34-21-33(44-42(53)46-39-29(4)47-56-30(39)5)18-19-37(34)55-28(3)11-9-10-20-54-38(26)24-48(6)23-31-14-16-32(17-15-31)40(51)45-36-13-8-7-12-35(36)43/h7-8,12-19,21,26-28,38,50H,9-11,20,22-25,43H2,1-6H3,(H,45,51)(H2,44,46,53)/t26-,27+,28+,38-/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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 769.94 g/mol, XLogP of 6.70, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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 44506873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).