(4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C33H45ClN4O6 — CID 133075190

IUPAC(4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C(=O)N1C
InChIInChI=1S/C33H45ClN4O6/c1-21(2)17-24-20-44-29-10-8-7-9-26(29)31(40)36-28(19-30(39)35-27(18-22(3)4)33(42)38(24)6)32(41)37(5)15-16-43-25-13-11-23(34)12-14-25/h7-14,21-22,24,27-28H,15-20H2,1-6H3,(H,35,39)(H,36,40)/t24-,27-,28+/m1/s1
InChIKeyHRJAEOQGLYINBH-RTVRTQBESA-N
MW629.20 g/mol
LogP4.16
Rot. Bonds9

About (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133075190) has the molecular formula C33H45ClN4O6 and a molecular weight of 629.20 g/mol. Its IUPAC name is (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133075190
Molecular FormulaC33H45ClN4O6
Molecular Weight629.20 g/mol
Exact Mass628.30
IUPAC Name(4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C(=O)N1C
InChIInChI=1S/C33H45ClN4O6/c1-21(2)17-24-20-44-29-10-8-7-9-26(29)31(40)36-28(19-30(39)35-27(18-22(3)4)33(42)38(24)6)32(41)37(5)15-16-43-25-13-11-23(34)12-14-25/h7-14,21-22,24,27-28H,15-20H2,1-6H3,(H,35,39)(H,36,40)/t24-,27-,28+/m1/s1
InChIKeyHRJAEOQGLYINBH-RTVRTQBESA-N
XLogP4.16
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.20
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Related Compounds

(4R,7R,11S)-N-[2-(2-methoxyphenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075209
(7R,11S)-5-ethyl-N-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076402
(4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074574
(4S,7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075329
(7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075212
(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074791
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043
(7R,11S)-N-[2-(dimethylamino)ethyl]-N-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067533
(4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074633
(7S,11S)-7-benzyl-5-ethyl-N-methyl-6,9,13-trioxo-N-(2-phenoxyethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074929
(7R,11S)-7-benzyl-5-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077455
(7S,12S)-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080067

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133075190) is (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N(C)CCOc2ccc(Cl)cc2)CC(=O)N[C@H](CC(C)C)C(=O)N1C.
What is the InChIKey of (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is HRJAEOQGLYINBH-RTVRTQBESA-N. The full InChI is InChI=1S/C33H45ClN4O6/c1-21(2)17-24-20-44-29-10-8-7-9-26(29)31(40)36-28(19-30(39)35-27(18-22(3)4)33(42)38(24)6)32(41)37(5)15-16-43-25-13-11-23(34)12-14-25/h7-14,21-22,24,27-28H,15-20H2,1-6H3,(H,35,39)(H,36,40)/t24-,27-,28+/m1/s1.
What are the key properties of (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 629.20 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11S)-N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133075190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).