(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C28H31N5O4 — CID 44583393

IUPAC(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C28H31N5O4/c1-17-28(37)33-13-7-12-24(33)27(36)32-22(14-18-8-3-2-4-9-18)26(35)31-23(25(34)30-17)15-19-16-29-21-11-6-5-10-20(19)21/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t17-,22-,23+,24+/m0/s1
InChIKeyOTUDCPUMJPNZRR-UYGLSEIWSA-N
MW501.59 g/mol
LogP1.43
Rot. Bonds4

About (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44583393) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44583393
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C28H31N5O4/c1-17-28(37)33-13-7-12-24(33)27(36)32-22(14-18-8-3-2-4-9-18)26(35)31-23(25(34)30-17)15-19-16-29-21-11-6-5-10-20(19)21/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t17-,22-,23+,24+/m0/s1
InChIKeyOTUDCPUMJPNZRR-UYGLSEIWSA-N
XLogP1.43
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-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,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44583393) is (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is OTUDCPUMJPNZRR-UYGLSEIWSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-17-28(37)33-13-7-12-24(33)27(36)32-22(14-18-8-3-2-4-9-18)26(35)31-23(25(34)30-17)15-19-16-29-21-11-6-5-10-20(19)21/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t17-,22-,23+,24+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 501.59 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-3-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44583393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).