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

C28H35FN4O5 — CID 110062512

IUPAC(7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cccc(F)c2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C28H35FN4O5/c1-4-18(2)25-28(37)33(3)14-15-38-23-11-6-5-10-21(23)26(35)31-22(17-24(34)32-25)27(36)30-13-12-19-8-7-9-20(29)16-19/h5-11,16,18,22,25H,4,12-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,34)/t18-,22+,25+/m1/s1
InChIKeyGJCJHFGWMJSVEJ-MOADCYBESA-N
MW526.61 g/mol
LogP2.05
Rot. Bonds6

About (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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 110062512) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID110062512
Molecular FormulaC28H35FN4O5
Molecular Weight526.61 g/mol
Exact Mass526.26
IUPAC Name(7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cccc(F)c2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C28H35FN4O5/c1-4-18(2)25-28(37)33(3)14-15-38-23-11-6-5-10-21(23)26(35)31-22(17-24(34)32-25)27(36)30-13-12-19-8-7-9-20(29)16-19/h5-11,16,18,22,25H,4,12-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,34)/t18-,22+,25+/m1/s1
InChIKeyGJCJHFGWMJSVEJ-MOADCYBESA-N
XLogP2.05
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 110062512) is (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC[C@@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cccc(F)c2)NC(=O)c2ccccc2OCCN(C)C1=O.
What is the InChIKey of (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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 GJCJHFGWMJSVEJ-MOADCYBESA-N. The full InChI is InChI=1S/C28H35FN4O5/c1-4-18(2)25-28(37)33(3)14-15-38-23-11-6-5-10-21(23)26(35)31-22(17-24(34)32-25)27(36)30-13-12-19-8-7-9-20(29)16-19/h5-11,16,18,22,25H,4,12-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,34)/t18-,22+,25+/m1/s1.
What are the key properties of (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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 526.61 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-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 110062512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).