(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

C19H25N3O6 — CID 133067797

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C19H25N3O6/c1-11(2)16-18(25)20-9-10-28-14-6-4-3-5-12(14)17(24)21-13(19(26)27)7-8-15(23)22-16/h3-6,11,13,16H,7-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t13-,16-/m0/s1
InChIKeyJQCPDEVQBMGZAE-BBRMVZONSA-N
MW391.42 g/mol
LogP0.30
Rot. Bonds2

About (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

(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 (PubChem CID 133067797) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133067797
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C19H25N3O6/c1-11(2)16-18(25)20-9-10-28-14-6-4-3-5-12(14)17(24)21-13(19(26)27)7-8-15(23)22-16/h3-6,11,13,16H,7-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t13-,16-/m0/s1
InChIKeyJQCPDEVQBMGZAE-BBRMVZONSA-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 (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 with MolForge

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Related Compounds

(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133080286
(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
(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
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075155
(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,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
(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
(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
(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-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 133075925
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133076474
2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
CID 133078992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O.
What is the InChIKey of (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?
The InChIKey is JQCPDEVQBMGZAE-BBRMVZONSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-11(2)16-18(25)20-9-10-28-14-6-4-3-5-12(14)17(24)21-13(19(26)27)7-8-15(23)22-16/h3-6,11,13,16H,7-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t13-,16-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 133067797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).