[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate

C27H31FN2O4 — CID 139842452

IUPAC[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate
SMILESCC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)cccc2c1)C(N)=O
InChIInChI=1S/C27H31FN2O4/c1-17(2)11-12-20(26(29)32)15-23(31)24(13-18-7-4-3-5-8-18)34-27(33)21-14-19-9-6-10-22(28)25(19)30-16-21/h3-10,14,16-17,20,23-24,31H,11-13,15H2,1-2H3,(H2,29,32)/t20-,23+,24+/m1/s1
InChIKeyKMXLWAKOEIBECN-QDSKXPNFSA-N
MW466.55 g/mol
LogP4.43
Rot. Bonds11

About [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate

[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate (PubChem CID 139842452) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate
PubChem CID139842452
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate
SMILESCC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)cccc2c1)C(N)=O
InChIInChI=1S/C27H31FN2O4/c1-17(2)11-12-20(26(29)32)15-23(31)24(13-18-7-4-3-5-8-18)34-27(33)21-14-19-9-6-10-22(28)25(19)30-16-21/h3-10,14,16-17,20,23-24,31H,11-13,15H2,1-2H3,(H2,29,32)/t20-,23+,24+/m1/s1
InChIKeyKMXLWAKOEIBECN-QDSKXPNFSA-N
XLogP4.43
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate (CID 139842452) is [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate is CC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)cccc2c1)C(N)=O.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate?
The InChIKey is KMXLWAKOEIBECN-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-17(2)11-12-20(26(29)32)15-23(31)24(13-18-7-4-3-5-8-18)34-27(33)21-14-19-9-6-10-22(28)25(19)30-16-21/h3-10,14,16-17,20,23-24,31H,11-13,15H2,1-2H3,(H2,29,32)/t20-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate?
[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 8-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).