[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate

C27H36N2O4 — CID 139842483

IUPAC[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(c1)CCCC2
InChIInChI=1S/C27H36N2O4/c1-18(2)13-21(26(31)28-3)16-24(30)25(14-19-9-5-4-6-10-19)33-27(32)22-15-20-11-7-8-12-23(20)29-17-22/h4-6,9-10,15,17-18,21,24-25,30H,7-8,11-14,16H2,1-3H3,(H,28,31)/t21-,24+,25+/m1/s1
InChIKeyWCGMBWDKYGRAQD-ZODMCCGTSA-N
MW452.60 g/mol
LogP3.89
Rot. Bonds10

About [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate

[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 139842483) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID139842483
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(c1)CCCC2
InChIInChI=1S/C27H36N2O4/c1-18(2)13-21(26(31)28-3)16-24(30)25(14-19-9-5-4-6-10-19)33-27(32)22-15-20-11-7-8-12-23(20)29-17-22/h4-6,9-10,15,17-18,21,24-25,30H,7-8,11-14,16H2,1-3H3,(H,28,31)/t21-,24+,25+/m1/s1
InChIKeyWCGMBWDKYGRAQD-ZODMCCGTSA-N
XLogP3.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate (CID 139842483) is [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate is CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(c1)CCCC2.
What is the InChIKey of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is WCGMBWDKYGRAQD-ZODMCCGTSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-18(2)13-21(26(31)28-3)16-24(30)25(14-19-9-5-4-6-10-19)33-27(32)22-15-20-11-7-8-12-23(20)29-17-22/h4-6,9-10,15,17-18,21,24-25,30H,7-8,11-14,16H2,1-3H3,(H,28,31)/t21-,24+,25+/m1/s1.
What are the key properties of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate?
[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 5,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 139842483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).