(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide

C34H43N3O4 — CID 56835506

IUPAC(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31+,32+/m1/s1
InChIKeyZQFGNRPCSITOFH-IYJCOAAISA-N
MW557.74 g/mol
LogP4.34
Rot. Bonds8

About (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide

(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide (PubChem CID 56835506) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide
PubChem CID56835506
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Name(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31+,32+/m1/s1
InChIKeyZQFGNRPCSITOFH-IYJCOAAISA-N
XLogP4.34
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide with MolForge

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Related Compounds

(10S,11R)-10-[[benzyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638196
(2S)-N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-2-methoxy-N-methyl-2-phenylacetamide
CID 54637644
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcyclopropanecarboxamide
CID 56835287
methyl N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate
CID 54638094
1-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-phenylurea
CID 54638204
3-(dimethylamino)-N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylpropanamide
CID 56835236
N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylpyridine-4-carboxamide
CID 56835559
1-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 56835275
N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
CID 71759468
4,4,4-trifluoro-N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylbutanamide
CID 54637817
(10S,11R)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638025
(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46238438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide (CID 56835506) is (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide?
The InChIKey is ZQFGNRPCSITOFH-IYJCOAAISA-N. The full InChI is InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31+,32+/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide?
(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide has a molecular weight of 557.74 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 56835506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).