(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C20H34N4O4 — CID 24851292

IUPAC(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C20H34N4O4/c1-6-12(4)16-19(27)21-13(5)17(25)22-14(10-11(2)3)20(28)24-9-7-8-15(24)18(26)23-16/h11-16H,6-10H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyDDXULJFDBNIPEQ-QXKUPLGCSA-N
MW394.52 g/mol
LogP0.56
Rot. Bonds4

About (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 24851292) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID24851292
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C20H34N4O4/c1-6-12(4)16-19(27)21-13(5)17(25)22-14(10-11(2)3)20(28)24-9-7-8-15(24)18(26)23-16/h11-16H,6-10H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyDDXULJFDBNIPEQ-QXKUPLGCSA-N
XLogP0.56
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 24851292) is (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is DDXULJFDBNIPEQ-QXKUPLGCSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-6-12(4)16-19(27)21-13(5)17(25)22-14(10-11(2)3)20(28)24-9-7-8-15(24)18(26)23-16/h11-16H,6-10H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 394.52 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 24851292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).