(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C36H42FN5O6 — CID 133074503

IUPAC(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCC(C)[C@H]1NC(=O)CN(Cc2ccccc2)C(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C36H42FN5O6/c1-23(2)33-36(47)39-24(3)22-48-30-12-8-7-11-28(30)34(45)40-29(35(46)38-18-17-25-13-15-27(37)16-14-25)19-32(44)42(21-31(43)41-33)20-26-9-5-4-6-10-26/h4-16,23-24,29,33H,17-22H2,1-3H3,(H,38,46)(H,39,47)(H,40,45)(H,41,43)/t24-,29-,33+/m0/s1
InChIKeyVMMHAJCCUFOBEJ-SZJRAYCXSA-N
MW659.76 g/mol
LogP2.74
Rot. Bonds7

About (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074503) has the molecular formula C36H42FN5O6 and a molecular weight of 659.76 g/mol. Its IUPAC name is (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

Compound Name(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
PubChem CID133074503
Molecular FormulaC36H42FN5O6
Molecular Weight659.76 g/mol
Exact Mass659.31
IUPAC Name(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCC(C)[C@H]1NC(=O)CN(Cc2ccccc2)C(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C36H42FN5O6/c1-23(2)33-36(47)39-24(3)22-48-30-12-8-7-11-28(30)34(45)40-29(35(46)38-18-17-25-13-15-27(37)16-14-25)19-32(44)42(21-31(43)41-33)20-26-9-5-4-6-10-26/h4-16,23-24,29,33H,17-22H2,1-3H3,(H,38,46)(H,39,47)(H,40,45)(H,41,43)/t24-,29-,33+/m0/s1
InChIKeyVMMHAJCCUFOBEJ-SZJRAYCXSA-N
XLogP2.74
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.76
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide with MolForge

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Related Compounds

(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076991
(4R,12S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077273
(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077014
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(4S,7R,10S,14S)-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076034
(7S,11S)-N-[2-(4-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078726
(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077533
(4S,7R,10S,14S)-N-[2-(diethylamino)ethyl]-4,10-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075928
(4S,7R,10S,14S)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075837
(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133080287
(4R,7S,11S)-4-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid
CID 133077016
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-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 133077485

Frequently Asked Questions

What is the IUPAC name of (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The IUPAC name of (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074503) is (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.
What is the SMILES notation for (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The canonical SMILES for (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)CN(Cc2ccccc2)C(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O.
What is the InChIKey of (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The InChIKey is VMMHAJCCUFOBEJ-SZJRAYCXSA-N. The full InChI is InChI=1S/C36H42FN5O6/c1-23(2)33-36(47)39-24(3)22-48-30-12-8-7-11-28(30)34(45)40-29(35(46)38-18-17-25-13-15-27(37)16-14-25)19-32(44)42(21-31(43)41-33)20-26-9-5-4-6-10-26/h4-16,23-24,29,33H,17-22H2,1-3H3,(H,38,46)(H,39,47)(H,40,45)(H,41,43)/t24-,29-,33+/m0/s1.
What are the key properties of (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).