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

C19H25N3O6 — CID 110062575

IUPAC2-[(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
SMILESCC(C)C1NC(=O)[C@H](CC(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C19H25N3O6/c1-10(2)16-19(27)20-11(3)9-28-14-7-5-4-6-12(14)17(25)21-13(8-15(23)24)18(26)22-16/h4-7,10-11,13,16H,8-9H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)(H,23,24)/t11-,13-,16?/m0/s1
InChIKeyVBJNIUBCPBNKMR-BWGCTNMISA-N
MW391.42 g/mol
LogP0.30
Rot. Bonds3

About 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

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 (PubChem CID 110062575) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID110062575
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name2-[(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
SMILESCC(C)C1NC(=O)[C@H](CC(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
InChIInChI=1S/C19H25N3O6/c1-10(2)16-19(27)20-11(3)9-28-14-7-5-4-6-12(14)17(25)21-13(8-15(23)24)18(26)22-16/h4-7,10-11,13,16H,8-9H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)(H,23,24)/t11-,13-,16?/m0/s1
InChIKeyVBJNIUBCPBNKMR-BWGCTNMISA-N
XLogP0.30
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
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 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 with MolForge

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Related Compounds

(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,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)-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
(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)-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,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-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-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 133077344
(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)-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
(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
(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
CID 110062585
(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-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-carboxamide
CID 133077533

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1NC(=O)[C@H](CC(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O.
What is the InChIKey of 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?
The InChIKey is VBJNIUBCPBNKMR-BWGCTNMISA-N. The full InChI is InChI=1S/C19H25N3O6/c1-10(2)16-19(27)20-11(3)9-28-14-7-5-4-6-12(14)17(25)21-13(8-15(23)24)18(26)22-16/h4-7,10-11,13,16H,8-9H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)(H,23,24)/t11-,13-,16?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.42 g/mol, XLogP of 0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110062575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).