(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

C27H31F3N8O5 — CID 133079022

IUPAC(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
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCn2ccc(C(F)(F)F)n2)CC(=O)N[C@@H](Cc2cnc[nH]2)C1=O
InChIInChI=1S/C27H31F3N8O5/c1-37-11-12-43-21-6-3-2-5-18(21)24(40)35-19(14-23(39)34-20(26(37)42)13-17-15-31-16-33-17)25(41)32-8-4-9-38-10-7-22(36-38)27(28,29)30/h2-3,5-7,10,15-16,19-20H,4,8-9,11-14H2,1H3,(H,31,33)(H,32,41)(H,34,39)(H,35,40)/t19-,20-/m0/s1
InChIKeyZQEXUCZZGLOCLG-PMACEKPBSA-N
MW604.59 g/mol
LogP0.90
Rot. Bonds7

About (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

(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 (PubChem CID 133079022) has the molecular formula C27H31F3N8O5 and a molecular weight of 604.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133079022
Molecular FormulaC27H31F3N8O5
Molecular Weight604.59 g/mol
Exact Mass604.24
IUPAC Name(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
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCn2ccc(C(F)(F)F)n2)CC(=O)N[C@@H](Cc2cnc[nH]2)C1=O
InChIInChI=1S/C27H31F3N8O5/c1-37-11-12-43-21-6-3-2-5-18(21)24(40)35-19(14-23(39)34-20(26(37)42)13-17-15-31-16-33-17)25(41)32-8-4-9-38-10-7-22(36-38)27(28,29)30/h2-3,5-7,10,15-16,19-20H,4,8-9,11-14H2,1H3,(H,31,33)(H,32,41)(H,34,39)(H,35,40)/t19-,20-/m0/s1
InChIKeyZQEXUCZZGLOCLG-PMACEKPBSA-N
XLogP0.90
TPSA163.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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)-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-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
(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
(7S,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078743
(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
(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
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077143
(7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076680
(7R,11S)-5-methyl-6,9,13-trioxo-N-(3-phenylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCn2ccc(C(F)(F)F)n2)CC(=O)N[C@@H](Cc2cnc[nH]2)C1=O.
What is the InChIKey of (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?
The InChIKey is ZQEXUCZZGLOCLG-PMACEKPBSA-N. The full InChI is InChI=1S/C27H31F3N8O5/c1-37-11-12-43-21-6-3-2-5-18(21)24(40)35-19(14-23(39)34-20(26(37)42)13-17-15-31-16-33-17)25(41)32-8-4-9-38-10-7-22(36-38)27(28,29)30/h2-3,5-7,10,15-16,19-20H,4,8-9,11-14H2,1H3,(H,31,33)(H,32,41)(H,34,39)(H,35,40)/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.59 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133079022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).