(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C39H41ClN4O7 — CID 133078842

IUPAC(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C39H41ClN4O7/c1-3-44-20-21-49-33-17-8-7-16-30(33)37(46)43-31(24-36(45)42-32(39(44)48)22-27-12-5-4-6-13-27)38(47)41-26(2)25-50-34-18-9-10-19-35(34)51-29-15-11-14-28(40)23-29/h4-19,23,26,31-32H,3,20-22,24-25H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)/t26-,31+,32+/m1/s1
InChIKeyYOOBEBIPKDASPO-GWTOPCPNSA-N
MW713.23 g/mol
LogP5.17
Rot. Bonds10

About (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133078842) has the molecular formula C39H41ClN4O7 and a molecular weight of 713.23 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133078842
Molecular FormulaC39H41ClN4O7
Molecular Weight713.23 g/mol
Exact Mass712.27
IUPAC Name(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C39H41ClN4O7/c1-3-44-20-21-49-33-17-8-7-16-30(33)37(46)43-31(24-36(45)42-32(39(44)48)22-27-12-5-4-6-13-27)38(47)41-26(2)25-50-34-18-9-10-19-35(34)51-29-15-11-14-28(40)23-29/h4-19,23,26,31-32H,3,20-22,24-25H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)/t26-,31+,32+/m1/s1
InChIKeyYOOBEBIPKDASPO-GWTOPCPNSA-N
XLogP5.17
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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

(7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-ethyl-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 175655293
(7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-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 133075290
(7S,11S)-7-benzyl-5-ethyl-6,9,13-trioxo-N-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080480
(7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-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 133075168
(7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-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 133074797
(7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-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 133078772
(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,11S)-7-benzyl-5-ethyl-11-(4-propan-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079739
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079595
(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
(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
(4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-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 133074832

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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 (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133078842) is (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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 (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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 (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2ccccc2Oc2cccc(Cl)c2)CC(=O)N[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is YOOBEBIPKDASPO-GWTOPCPNSA-N. The full InChI is InChI=1S/C39H41ClN4O7/c1-3-44-20-21-49-33-17-8-7-16-30(33)37(46)43-31(24-36(45)42-32(39(44)48)22-27-12-5-4-6-13-27)38(47)41-26(2)25-50-34-18-9-10-19-35(34)51-29-15-11-14-28(40)23-29/h4-19,23,26,31-32H,3,20-22,24-25H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)/t26-,31+,32+/m1/s1.
What are the key properties of (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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 713.23 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-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 133078842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).