(7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C30H35FN6O5 — CID 133076128

IUPAC(7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](Cc2cnc[nH]2)C1=O
InChIInChI=1S/C30H35FN6O5/c1-30(2,19-8-10-20(31)11-9-19)17-33-28(40)23-15-26(38)35-24(14-21-16-32-18-34-21)29(41)37(3)12-13-42-25-7-5-4-6-22(25)27(39)36-23/h4-11,16,18,23-24H,12-15,17H2,1-3H3,(H,32,34)(H,33,40)(H,35,38)(H,36,39)/t23-,24-/m0/s1
InChIKeyKVWPURGNBRGWIK-ZEQRLZLVSA-N
MW578.65 g/mol
LogP1.71
Rot. Bonds6

About (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133076128) has the molecular formula C30H35FN6O5 and a molecular weight of 578.65 g/mol. Its IUPAC name is (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133076128
Molecular FormulaC30H35FN6O5
Molecular Weight578.65 g/mol
Exact Mass578.27
IUPAC Name(7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](Cc2cnc[nH]2)C1=O
InChIInChI=1S/C30H35FN6O5/c1-30(2,19-8-10-20(31)11-9-19)17-33-28(40)23-15-26(38)35-24(14-21-16-32-18-34-21)29(41)37(3)12-13-42-25-7-5-4-6-22(25)27(39)36-23/h4-11,16,18,23-24H,12-15,17H2,1-3H3,(H,32,34)(H,33,40)(H,35,38)(H,36,39)/t23-,24-/m0/s1
InChIKeyKVWPURGNBRGWIK-ZEQRLZLVSA-N
XLogP1.71
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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

(7S,11S)-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133079022
(7S,11S)-N-(cyclopropylmethyl)-7-(1H-imidazol-5-ylmethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075950
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(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
(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
(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
(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
(7S,11S)-N-(cyclopropylmethyl)-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 133074804
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-pentan-3-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078451
(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
(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)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077093

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133076128) is (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC(C)(C)c2ccc(F)cc2)CC(=O)N[C@@H](Cc2cnc[nH]2)C1=O.
What is the InChIKey of (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is KVWPURGNBRGWIK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H35FN6O5/c1-30(2,19-8-10-20(31)11-9-19)17-33-28(40)23-15-26(38)35-24(14-21-16-32-18-34-21)29(41)37(3)12-13-42-25-7-5-4-6-22(25)27(39)36-23/h4-11,16,18,23-24H,12-15,17H2,1-3H3,(H,32,34)(H,33,40)(H,35,38)(H,36,39)/t23-,24-/m0/s1.
What are the key properties of (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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 578.65 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-(1H-imidazol-5-ylmethyl)-5-methyl-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 133076128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).