(3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid

C19H28N4O6 — CID 122683247

IUPAC(3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C19H28N4O6/c1-10(2)15-17(26)20-11(19(28)29)9-14(24)22-7-4-6-13(22)18(27)23-8-3-5-12(23)16(25)21-15/h10-13,15H,3-9H2,1-2H3,(H,20,26)(H,21,25)(H,28,29)/t11-,12-,13+,15-/m0/s1
InChIKeyOGKUBZBPEVSZGC-XPCVCDNBSA-N
MW408.46 g/mol
LogP-0.92
Rot. Bonds2

About (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid

(3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid (PubChem CID 122683247) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid.

Molecular Properties

Compound Name(3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid
PubChem CID122683247
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name(3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C19H28N4O6/c1-10(2)15-17(26)20-11(19(28)29)9-14(24)22-7-4-6-13(22)18(27)23-8-3-5-12(23)16(25)21-15/h10-13,15H,3-9H2,1-2H3,(H,20,26)(H,21,25)(H,28,29)/t11-,12-,13+,15-/m0/s1
InChIKeyOGKUBZBPEVSZGC-XPCVCDNBSA-N
XLogP-0.92
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid?
The IUPAC name of (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid (CID 122683247) is (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid.
What is the SMILES notation for (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid?
The canonical SMILES for (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid is CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid?
The InChIKey is OGKUBZBPEVSZGC-XPCVCDNBSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-10(2)15-17(26)20-11(19(28)29)9-14(24)22-7-4-6-13(22)18(27)23-8-3-5-12(23)16(25)21-15/h10-13,15H,3-9H2,1-2H3,(H,20,26)(H,21,25)(H,28,29)/t11-,12-,13+,15-/m0/s1.
What are the key properties of (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid?
(3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxylic acid is sourced from PubChem (CID 122683247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).