(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

C21H29N3O6 — CID 133070526

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C21H29N3O6/c1-12(2)10-16-20(27)22-13(3)11-30-17-7-5-4-6-14(17)19(26)24-15(21(28)29)8-9-18(25)23-16/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t13-,15-,16-/m0/s1
InChIKeyYAMXTTJXWYQEHW-BPUTZDHNSA-N
MW419.48 g/mol
LogP1.08
Rot. Bonds3

About (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

(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 (PubChem CID 133070526) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133070526
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C21H29N3O6/c1-12(2)10-16-20(27)22-13(3)11-30-17-7-5-4-6-14(17)19(26)24-15(21(28)29)8-9-18(25)23-16/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t13-,15-,16-/m0/s1
InChIKeyYAMXTTJXWYQEHW-BPUTZDHNSA-N
XLogP1.08
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4R,7S,12S)-4-benzyl-5-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 133076363
(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
(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
(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid
CID 133068138
(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
(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991394
(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
(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077551
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
(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991396
(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
(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 110062470

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is YAMXTTJXWYQEHW-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-12(2)10-16-20(27)22-13(3)11-30-17-7-5-4-6-14(17)19(26)24-15(21(28)29)8-9-18(25)23-16/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t13-,15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.48 g/mol, XLogP of 1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133070526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).