N-[(3S,9R,10S)-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]-2-phenylacetamide

C37H54N4O6 — CID 46903778

IUPACN-[(3S,9R,10S)-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]-2-phenylacetamide
SMILESC[C@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1
InChIInChI=1S/C37H54N4O6/c1-26-23-41(27(2)25-42)36(44)32-22-31(38-35(43)21-29-14-7-5-8-15-29)18-19-33(32)47-28(3)13-11-12-20-46-34(26)24-40(4)37(45)39-30-16-9-6-10-17-30/h5,7-8,14-15,18-19,22,26-28,30,34,42H,6,9-13,16-17,20-21,23-25H2,1-4H3,(H,38,43)(H,39,45)/t26-,27-,28-,34-/m0/s1
InChIKeyAKXNFALRDHHLHC-NWWIOOOSSA-N
MW650.86 g/mol
LogP5.64
Rot. Bonds8

About N-[(3S,9R,10S)-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]-2-phenylacetamide

N-[(3S,9R,10S)-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]-2-phenylacetamide (PubChem CID 46903778) has the molecular formula C37H54N4O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is N-[(3S,9R,10S)-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]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3S,9R,10S)-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]-2-phenylacetamide
PubChem CID46903778
Molecular FormulaC37H54N4O6
Molecular Weight650.86 g/mol
Exact Mass650.40
IUPAC NameN-[(3S,9R,10S)-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]-2-phenylacetamide
SMILESC[C@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1
InChIInChI=1S/C37H54N4O6/c1-26-23-41(27(2)25-42)36(44)32-22-31(38-35(43)21-29-14-7-5-8-15-29)18-19-33(32)47-28(3)13-11-12-20-46-34(26)24-40(4)37(45)39-30-16-9-6-10-17-30/h5,7-8,14-15,18-19,22,26-28,30,34,42H,6,9-13,16-17,20-21,23-25H2,1-4H3,(H,38,43)(H,39,45)/t26-,27-,28-,34-/m0/s1
InChIKeyAKXNFALRDHHLHC-NWWIOOOSSA-N
XLogP5.64
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S,9R,10S)-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]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10S)-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]-2-phenylacetamide?
The IUPAC name of N-[(3S,9R,10S)-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]-2-phenylacetamide (CID 46903778) is N-[(3S,9R,10S)-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]-2-phenylacetamide.
What is the SMILES notation for N-[(3S,9R,10S)-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]-2-phenylacetamide?
The canonical SMILES for N-[(3S,9R,10S)-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]-2-phenylacetamide is C[C@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1.
What is the InChIKey of N-[(3S,9R,10S)-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]-2-phenylacetamide?
The InChIKey is AKXNFALRDHHLHC-NWWIOOOSSA-N. The full InChI is InChI=1S/C37H54N4O6/c1-26-23-41(27(2)25-42)36(44)32-22-31(38-35(43)21-29-14-7-5-8-15-29)18-19-33(32)47-28(3)13-11-12-20-46-34(26)24-40(4)37(45)39-30-16-9-6-10-17-30/h5,7-8,14-15,18-19,22,26-28,30,34,42H,6,9-13,16-17,20-21,23-25H2,1-4H3,(H,38,43)(H,39,45)/t26-,27-,28-,34-/m0/s1.
What are the key properties of N-[(3S,9R,10S)-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]-2-phenylacetamide?
N-[(3S,9R,10S)-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]-2-phenylacetamide has a molecular weight of 650.86 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9R,10S)-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]-2-phenylacetamide is sourced from PubChem (CID 46903778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).