(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C36H43ClN4O6 — CID 133075281

IUPAC(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c(C(C)C)cc1Cl
InChIInChI=1S/C36H43ClN4O6/c1-23(2)27-22-28(37)24(3)20-32(27)46-18-16-38-35(44)29-14-15-33(42)39-30(21-25-10-6-5-7-11-25)36(45)41(4)17-19-47-31-13-9-8-12-26(31)34(43)40-29/h5-13,20,22-23,29-30H,14-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29-,30+/m0/s1
InChIKeyFCQVIXOHVNCBFN-XZWHSSHBSA-N
MW663.22 g/mol
LogP4.42
Rot. Bonds8

About (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133075281) has the molecular formula C36H43ClN4O6 and a molecular weight of 663.22 g/mol. Its IUPAC name is (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133075281
Molecular FormulaC36H43ClN4O6
Molecular Weight663.22 g/mol
Exact Mass662.29
IUPAC Name(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c(C(C)C)cc1Cl
InChIInChI=1S/C36H43ClN4O6/c1-23(2)27-22-28(37)24(3)20-32(27)46-18-16-38-35(44)29-14-15-33(42)39-30(21-25-10-6-5-7-11-25)36(45)41(4)17-19-47-31-13-9-8-12-26(31)34(43)40-29/h5-13,20,22-23,29-30H,14-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29-,30+/m0/s1
InChIKeyFCQVIXOHVNCBFN-XZWHSSHBSA-N
XLogP4.42
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.22
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Related Compounds

(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078867
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076388
(7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-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 133075128
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(2-propan-2-ylphenoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075405
(4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074594
(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
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078614
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662

Frequently Asked Questions

What is the IUPAC name of (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133075281) is (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)c(C(C)C)cc1Cl.
What is the InChIKey of (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is FCQVIXOHVNCBFN-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H43ClN4O6/c1-23(2)27-22-28(37)24(3)20-32(27)46-18-16-38-35(44)29-14-15-33(42)39-30(21-25-10-6-5-7-11-25)36(45)41(4)17-19-47-31-13-9-8-12-26(31)34(43)40-29/h5-13,20,22-23,29-30H,14-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29-,30+/m0/s1.
What are the key properties of (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 663.22 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133075281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).