[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate

C28H32F2N2O4 — CID 139842437

IUPAC[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C28H32F2N2O4/c1-17(2)9-10-20(27(34)31-3)15-23(33)24(13-18-7-5-4-6-8-18)36-28(35)21-14-19-11-12-22(29)25(30)26(19)32-16-21/h4-8,11-12,14,16-17,20,23-24,33H,9-10,13,15H2,1-3H3,(H,31,34)/t20-,23+,24+/m1/s1
InChIKeyNSCZSQNEUXIKKQ-QDSKXPNFSA-N
MW498.57 g/mol
LogP4.83
Rot. Bonds11

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

[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate (PubChem CID 139842437) has the molecular formula C28H32F2N2O4 and a molecular weight of 498.57 g/mol. Its IUPAC name is [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate
PubChem CID139842437
Molecular FormulaC28H32F2N2O4
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C28H32F2N2O4/c1-17(2)9-10-20(27(34)31-3)15-23(33)24(13-18-7-5-4-6-8-18)36-28(35)21-14-19-11-12-22(29)25(30)26(19)32-16-21/h4-8,11-12,14,16-17,20,23-24,33H,9-10,13,15H2,1-3H3,(H,31,34)/t20-,23+,24+/m1/s1
InChIKeyNSCZSQNEUXIKKQ-QDSKXPNFSA-N
XLogP4.83
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.83
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-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate (CID 139842437) is [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate is CNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1.
What is the InChIKey of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The InChIKey is NSCZSQNEUXIKKQ-QDSKXPNFSA-N. The full InChI is InChI=1S/C28H32F2N2O4/c1-17(2)9-10-20(27(34)31-3)15-23(33)24(13-18-7-5-4-6-8-18)36-28(35)21-14-19-11-12-22(29)25(30)26(19)32-16-21/h4-8,11-12,14,16-17,20,23-24,33H,9-10,13,15H2,1-3H3,(H,31,34)/t20-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 4.83, 11 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-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).