(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C22H30N6O6 — CID 133075276

IUPAC(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCNC2=O)CC(=O)NCCC1=O
InChIInChI=1S/C22H30N6O6/c1-27-12-13-34-17-5-3-2-4-15(17)20(31)26-16(14-18(29)23-7-6-19(27)30)21(32)24-8-10-28-11-9-25-22(28)33/h2-5,16H,6-14H2,1H3,(H,23,29)(H,24,32)(H,25,33)(H,26,31)/t16-/m0/s1
InChIKeyNNCDEAVSWALTKG-INIZCTEOSA-N
MW474.52 g/mol
LogP-1.33
Rot. Bonds4

About (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133075276) has the molecular formula C22H30N6O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133075276
Molecular FormulaC22H30N6O6
Molecular Weight474.52 g/mol
Exact Mass474.22
IUPAC Name(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCNC2=O)CC(=O)NCCC1=O
InChIInChI=1S/C22H30N6O6/c1-27-12-13-34-17-5-3-2-4-15(17)20(31)26-16(14-18(29)23-7-6-19(27)30)21(32)24-8-10-28-11-9-25-22(28)33/h2-5,16H,6-14H2,1H3,(H,23,29)(H,24,32)(H,25,33)(H,26,31)/t16-/m0/s1
InChIKeyNNCDEAVSWALTKG-INIZCTEOSA-N
XLogP-1.33
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Related Compounds

(12S)-5-methyl-6,10,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076356
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077073
(7R,11S)-N-(2-ethoxyethyl)-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 133078858
(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)-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
(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
(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
(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,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
(7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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 133076409
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077122

Frequently Asked Questions

What is the IUPAC name of (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133075276) is (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCNC2=O)CC(=O)NCCC1=O.
What is the InChIKey of (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is NNCDEAVSWALTKG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N6O6/c1-27-12-13-34-17-5-3-2-4-15(17)20(31)26-16(14-18(29)23-7-6-19(27)30)21(32)24-8-10-28-11-9-25-22(28)33/h2-5,16H,6-14H2,1H3,(H,23,29)(H,24,32)(H,25,33)(H,26,31)/t16-/m0/s1.
What are the key properties of (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 474.52 g/mol, XLogP of -1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133075276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).