N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide

C34H39N3O4 — CID 54637906

IUPACN-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30-/m0/s1
InChIKeyBENJSVFNXVDSQO-BBANNHEPSA-N
MW553.70 g/mol
LogP4.90
Rot. Bonds6

About N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide

N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide (PubChem CID 54637906) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide
PubChem CID54637906
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC NameN-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIInChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30-/m0/s1
InChIKeyBENJSVFNXVDSQO-BBANNHEPSA-N
XLogP4.90
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylacetamide
CID 46903294
(10S,11R)-10-[[benzyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
CID 71760484
methyl N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarbamate
CID 46903292
4,4,4-trifluoro-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbutanamide
CID 54637708
4,4,4-trifluoro-N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbutanamide
CID 54637709
4,4,4-trifluoro-N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbutanamide
CID 56835362
2-methylpropyl N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarbamate
CID 56835258
(2R)-N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-2-methoxy-N-methyl-2-phenylacetamide
CID 56835367
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylmethanesulfonamide
CID 56835253
N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylpyridine-4-carboxamide
CID 56835530
4-fluoro-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzamide
CID 56835393
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 71760536

Frequently Asked Questions

What is the IUPAC name of N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide?
The IUPAC name of N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide (CID 54637906) is N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O.
What is the InChIKey of N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide?
The InChIKey is BENJSVFNXVDSQO-BBANNHEPSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30-/m0/s1.
What are the key properties of N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide?
N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide has a molecular weight of 553.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 54637906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).