(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

C24H33N5O6 — CID 133076356

IUPAC(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
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CC(=O)NCCC1=O
InChIInChI=1S/C24H33N5O6/c1-28-14-15-35-19-7-3-2-6-17(19)23(33)27-18(16-20(30)25-11-9-21(28)31)24(34)26-10-5-13-29-12-4-8-22(29)32/h2-3,6-7,18H,4-5,8-16H2,1H3,(H,25,30)(H,26,34)(H,27,33)/t18-/m0/s1
InChIKeyMIUMBRBJVJOXJT-SFHVURJKSA-N
MW487.56 g/mol
LogP-0.34
Rot. Bonds5

About (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

(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 (PubChem CID 133076356) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133076356
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Name(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
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CC(=O)NCCC1=O
InChIInChI=1S/C24H33N5O6/c1-28-14-15-35-19-7-3-2-6-17(19)23(33)27-18(16-20(30)25-11-9-21(28)31)24(34)26-10-5-13-29-12-4-8-22(29)32/h2-3,6-7,18H,4-5,8-16H2,1H3,(H,25,30)(H,26,34)(H,27,33)/t18-/m0/s1
InChIKeyMIUMBRBJVJOXJT-SFHVURJKSA-N
XLogP-0.34
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 155992043
(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)-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
(7R,11S)-5-methyl-7-(2-methylpropyl)-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 133077280
(11S)-5,8-dimethyl-6,9,13-trioxo-N-[[3-[(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 133075455
(4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076891
(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133074884
(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-(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)-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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CC(=O)NCCC1=O.
What is the InChIKey of (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?
The InChIKey is MIUMBRBJVJOXJT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-28-14-15-35-19-7-3-2-6-17(19)23(33)27-18(16-20(30)25-11-9-21(28)31)24(34)26-10-5-13-29-12-4-8-22(29)32/h2-3,6-7,18H,4-5,8-16H2,1H3,(H,25,30)(H,26,34)(H,27,33)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.56 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 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-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133076356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).