(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C22H33N3O4 — CID 155998858

IUPAC(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CC(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C22H33N3O4/c1-16(2)15-23-22(28)18-14-20(26)25(3)12-8-4-5-9-13-29-19-11-7-6-10-17(19)21(27)24-18/h6-7,10-11,16,18H,4-5,8-9,12-15H2,1-3H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKeyLDUOHJPIXMALHE-SFHVURJKSA-N
MW403.52 g/mol
LogP2.36
Rot. Bonds3

About (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 155998858) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID155998858
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CC(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C22H33N3O4/c1-16(2)15-23-22(28)18-14-20(26)25(3)12-8-4-5-9-13-29-19-11-7-6-10-17(19)21(27)24-18/h6-7,10-11,16,18H,4-5,8-9,12-15H2,1-3H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKeyLDUOHJPIXMALHE-SFHVURJKSA-N
XLogP2.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Related Compounds

(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074257
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998840
(8S,13S)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080010
(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
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998844
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998971
(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

Frequently Asked Questions

What is the IUPAC name of (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 155998858) is (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)CNC(=O)[C@@H]1CC(=O)N(C)CCCCCCOc2ccccc2C(=O)N1.
What is the InChIKey of (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is LDUOHJPIXMALHE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-16(2)15-23-22(28)18-14-20(26)25(3)12-8-4-5-9-13-29-19-11-7-6-10-17(19)21(27)24-18/h6-7,10-11,16,18H,4-5,8-9,12-15H2,1-3H3,(H,23,28)(H,24,27)/t18-/m0/s1.
What are the key properties of (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 155998858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).