(3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C31H46N4O5 — CID 155544252

IUPAC(3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)C(C)C)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H46N4O5/c1-6-31(5)30(40)33-24(18-22-13-9-7-10-14-22)29(39)35-19-21(4)17-25(35)28(38)32-23(27(37)34-31)15-11-8-12-16-26(36)20(2)3/h7,9-10,13-14,20-21,23-25H,6,8,11-12,15-19H2,1-5H3,(H,32,38)(H,33,40)(H,34,37)/t21-,23-,24-,25+,31-/m0/s1
InChIKeyUKEZHPPHQQLUFK-DXOXNYLRSA-N
MW554.73 g/mol
LogP2.91
Rot. Bonds10

About (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 155544252) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID155544252
Molecular FormulaC31H46N4O5
Molecular Weight554.73 g/mol
Exact Mass554.35
IUPAC Name(3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)C(C)C)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H46N4O5/c1-6-31(5)30(40)33-24(18-22-13-9-7-10-14-22)29(39)35-19-21(4)17-25(35)28(38)32-23(27(37)34-31)15-11-8-12-16-26(36)20(2)3/h7,9-10,13-14,20-21,23-25H,6,8,11-12,15-19H2,1-5H3,(H,32,38)(H,33,40)(H,34,37)/t21-,23-,24-,25+,31-/m0/s1
InChIKeyUKEZHPPHQQLUFK-DXOXNYLRSA-N
XLogP2.91
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-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,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 155544252) is (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)C(C)C)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is UKEZHPPHQQLUFK-DXOXNYLRSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-6-31(5)30(40)33-24(18-22-13-9-7-10-14-22)29(39)35-19-21(4)17-25(35)28(38)32-23(27(37)34-31)15-11-8-12-16-26(36)20(2)3/h7,9-10,13-14,20-21,23-25H,6,8,11-12,15-19H2,1-5H3,(H,32,38)(H,33,40)(H,34,37)/t21-,23-,24-,25+,31-/m0/s1.
What are the key properties of (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 554.73 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(7-methyl-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 155544252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).