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

C39H56F3N5O7 — CID 44619231

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

N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide (PubChem CID 44619231) has the molecular formula C39H56F3N5O7 and a molecular weight of 763.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide
• PubChem CID: 44619231
• Molecular Formula: C39H56F3N5O7
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.41
• IUPAC Name: N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O1
• InChI: InChI=1S/C39H56F3N5O7/c1-26-23-47(27(2)25-48)38(52)30-22-29(44-35(49)15-6-5-7-16-36(50)45-32-14-9-8-13-31(32)43)17-18-33(30)54-28(3)12-10-11-21-53-34(26)24-46(4)37(51)19-20-39(40,41)42/h8-9,13-14,17-18,22,26-28,34,48H,5-7,10-12,15-16,19-21,23-25,43H2,1-4H3,(H,44,49)(H,45,50)/t26-,27-,28+,34+/m0/s1
• InChIKey: BZBROUYGTSXWAZ-GQQHPYRYSA-N
• XLogP: 6.39
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide (CID 44619231) is N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O1.

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

The InChIKey is BZBROUYGTSXWAZ-GQQHPYRYSA-N. The full InChI is InChI=1S/C39H56F3N5O7/c1-26-23-47(27(2)25-48)38(52)30-22-29(44-35(49)15-6-5-7-16-36(50)45-32-14-9-8-13-31(32)43)17-18-33(30)54-28(3)12-10-11-21-53-34(26)24-46(4)37(51)19-20-39(40,41)42/h8-9,13-14,17-18,22,26-28,34,48H,5-7,10-12,15-16,19-21,23-25,43H2,1-4H3,(H,44,49)(H,45,50)/t26-,27-,28+,34+/m0/s1.

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

N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide has a molecular weight of 763.90 g/mol, XLogP of 6.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide is sourced from PubChem (CID 44619231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).