(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone

C21H28N4O4 — CID 102293976

IUPAC(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2[C@H](C)N2C1=O
InChIInChI=1S/C21H28N4O4/c1-12(2)9-16-21(29)25-13(3)18(25)20(28)24-15(10-14-7-5-4-6-8-14)19(27)22-11-17(26)23-16/h4-8,12-13,15-16,18H,9-11H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15-,16-,18-,25?/m0/s1
InChIKeyWUJUXHGRIZOIAE-FFSBBHALSA-N
MW400.48 g/mol
LogP-0.03
Rot. Bonds4

About (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone

(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone (PubChem CID 102293976) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
PubChem CID102293976
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2[C@H](C)N2C1=O
InChIInChI=1S/C21H28N4O4/c1-12(2)9-16-21(29)25-13(3)18(25)20(28)24-15(10-14-7-5-4-6-8-14)19(27)22-11-17(26)23-16/h4-8,12-13,15-16,18H,9-11H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15-,16-,18-,25?/m0/s1
InChIKeyWUJUXHGRIZOIAE-FFSBBHALSA-N
XLogP-0.03
TPSA107.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone with MolForge

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Related Compounds

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(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone (CID 102293976) is (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2[C@H](C)N2C1=O.
What is the InChIKey of (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone?
The InChIKey is WUJUXHGRIZOIAE-FFSBBHALSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-12(2)9-16-21(29)25-13(3)18(25)20(28)24-15(10-14-7-5-4-6-8-14)19(27)22-11-17(26)23-16/h4-8,12-13,15-16,18H,9-11H2,1-3H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15-,16-,18-,25?/m0/s1.
What are the key properties of (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone?
(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone has a molecular weight of 400.48 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone is sourced from PubChem (CID 102293976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).