(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C28H42N4O5 — CID 24763421

IUPAC(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21?,22-,23-,24+/m0/s1
InChIKeyZRWKFXOGNFQPMY-SKZIAFMESA-N
MW514.67 g/mol
LogP1.82
Rot. Bonds9

About (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 24763421) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID24763421
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Name(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21?,22-,23-,24+/m0/s1
InChIKeyZRWKFXOGNFQPMY-SKZIAFMESA-N
XLogP1.82
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 24763421) is (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is ZRWKFXOGNFQPMY-SKZIAFMESA-N. The full InChI is InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21?,22-,23-,24+/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 514.67 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 24763421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).