N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide

C36H45N3O6 — CID 54614985

IUPACN-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1
InChIKeyZQNJSJYLLBSSCW-IZPIQJOWSA-N
MW615.77 g/mol
LogP5.51
Rot. Bonds7

About N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide

N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide (PubChem CID 54614985) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide
PubChem CID54614985
Molecular FormulaC36H45N3O6
Molecular Weight615.77 g/mol
Exact Mass615.33
IUPAC NameN-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1
InChIKeyZQNJSJYLLBSSCW-IZPIQJOWSA-N
XLogP5.51
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide with MolForge

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Related Compounds

N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide
CID 44502701
N-[[(3R,9S,10S)-16-benzamido-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]-N-methylpyridine-4-carboxamide
CID 44501519
N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
CID 44504508
N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
CID 44617229
N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
CID 54617792
N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridine-4-carbonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
CID 44503391
N-[(3S,9S,10R)-9-[[cyclohexanecarbonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
CID 44619025
N-[(3S,9R,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
CID 44619304
N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]benzamide
CID 54615061
N-[(3S,9S,10S)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-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-16-yl]benzamide
CID 44617795
N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-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-16-yl]benzamide
CID 54616797
N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-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]-N-methylbenzamide
CID 44619217

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide?
The IUPAC name of N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide (CID 54614985) is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide.
What is the SMILES notation for N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide?
The canonical SMILES for N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O.
What is the InChIKey of N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide?
The InChIKey is ZQNJSJYLLBSSCW-IZPIQJOWSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1.
What are the key properties of N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide?
N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide has a molecular weight of 615.77 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide is sourced from PubChem (CID 54614985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).