(4R,7S,11S)-4-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-carboxylic acid

C19H25N3O6 — CID 133077016

IUPAC(4R,7S,11S)-4-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-carboxylic acid
SMILESCC(C)[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O
InChIInChI=1S/C19H25N3O6/c1-10(2)16-18(25)20-11(3)9-28-14-7-5-4-6-12(14)17(24)21-13(19(26)27)8-15(23)22-16/h4-7,10-11,13,16H,8-9H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t11-,13+,16+/m1/s1
InChIKeyPSTRQSCEEWVZDO-FFSVYQOJSA-N
MW391.42 g/mol
LogP0.30
Rot. Bonds2

About (4R,7S,11S)-4-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-carboxylic acid

(4R,7S,11S)-4-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-carboxylic acid (PubChem CID 133077016) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (4R,7S,11S)-4-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-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,11S)-4-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-carboxylic acid
PubChem CID133077016
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(4R,7S,11S)-4-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-carboxylic acid
SMILESCC(C)[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O
InChIInChI=1S/C19H25N3O6/c1-10(2)16-18(25)20-11(3)9-28-14-7-5-4-6-12(14)17(24)21-13(19(26)27)8-15(23)22-16/h4-7,10-11,13,16H,8-9H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t11-,13+,16+/m1/s1
InChIKeyPSTRQSCEEWVZDO-FFSVYQOJSA-N
XLogP0.30
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R,7S,11S)-4-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-carboxylic acid with MolForge

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Related Compounds

(4S,7R,17S)-4-methyl-6,9,15,19-tetraoxo-7-propan-2-yl-2-oxa-5,8,14,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxylic acid
CID 133077017
(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid
CID 133080142
(4S,7R,10S,14S)-14-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methyl-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075254
(4S,7R,10S,14S)-4-methyl-14-(4-methyl-1,4-diazepane-1-carbonyl)-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075818
(4R,7R,12S)-4-(2-methylpropyl)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076459
2-[(4S,7S,10S)-4-methyl-6,9,12-trioxo-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-10-yl]acetic acid
CID 110062575
(4S,7S,12S)-4-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133070526
(4S,7R,10S,14S)-N-[2-(diethylamino)ethyl]-4,10-dimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075928
(4S,7R,10S,14S)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075837
(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(4S,7R,10S,14S)-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076034
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076991

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11S)-4-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-carboxylic acid?
The IUPAC name of (4R,7S,11S)-4-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-carboxylic acid (CID 133077016) is (4R,7S,11S)-4-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-carboxylic acid.
What is the SMILES notation for (4R,7S,11S)-4-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-carboxylic acid?
The canonical SMILES for (4R,7S,11S)-4-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-carboxylic acid is CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O.
What is the InChIKey of (4R,7S,11S)-4-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-carboxylic acid?
The InChIKey is PSTRQSCEEWVZDO-FFSVYQOJSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-10(2)16-18(25)20-11(3)9-28-14-7-5-4-6-12(14)17(24)21-13(19(26)27)8-15(23)22-16/h4-7,10-11,13,16H,8-9H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t11-,13+,16+/m1/s1.
What are the key properties of (4R,7S,11S)-4-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-carboxylic acid?
(4R,7S,11S)-4-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-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,11S)-4-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-carboxylic acid is sourced from PubChem (CID 133077016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).