(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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

C35H41FN4O5 — CID 133077398

IUPAC(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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
SMILESCC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H41FN4O5/c1-22(2)31-34(44)38-26(18-23-10-6-5-7-11-23)20-45-29-13-9-8-12-27(29)32(42)39-28(19-30(41)40-31)33(43)37-21-35(3,4)24-14-16-25(36)17-15-24/h5-17,22,26,28,31H,18-21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,40,41)/t26-,28+,31+/m1/s1
InChIKeyVENPQSCITWVNLU-RDLJJFNOSA-N
MW616.73 g/mol
LogP3.67
Rot. Bonds7

About (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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

(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 (PubChem CID 133077398) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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.

Molecular Properties

Compound Name(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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
PubChem CID133077398
Molecular FormulaC35H41FN4O5
Molecular Weight616.73 g/mol
Exact Mass616.31
IUPAC Name(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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
SMILESCC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H41FN4O5/c1-22(2)31-34(44)38-26(18-23-10-6-5-7-11-23)20-45-29-13-9-8-12-27(29)32(42)39-28(19-30(41)40-31)33(43)37-21-35(3,4)24-14-16-25(36)17-15-24/h5-17,22,26,28,31H,18-21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,40,41)/t26-,28+,31+/m1/s1
InChIKeyVENPQSCITWVNLU-RDLJJFNOSA-N
XLogP3.67
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 with MolForge

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Related Compounds

(4R,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076946
(4R,7S,11S)-4-benzyl-6,9,13-trioxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076144
(4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133079900
(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077581
(4S,12S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 133076330
(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methyl-7-[(2-methylpropan-2-yl)oxymethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075918
(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 175652736
(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
(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074520
(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074742
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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?
The IUPAC name of (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 133077398) is (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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.
What is the SMILES notation for (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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?
The canonical SMILES for (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 is CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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?
The InChIKey is VENPQSCITWVNLU-RDLJJFNOSA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-22(2)31-34(44)38-26(18-23-10-6-5-7-11-23)20-45-29-13-9-8-12-27(29)32(42)39-28(19-30(41)40-31)33(43)37-21-35(3,4)24-14-16-25(36)17-15-24/h5-17,22,26,28,31H,18-21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,40,41)/t26-,28+,31+/m1/s1.
What are the key properties of (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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?
(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 has a molecular weight of 616.73 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 is sourced from PubChem (CID 133077398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).