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

C27H30F2N2O5 — CID 139842497

IUPAC[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1)C(N)=O
InChIInChI=1S/C27H30F2N2O5/c1-27(2,35)11-10-18(25(30)33)14-21(32)22(12-16-6-4-3-5-7-16)36-26(34)19-13-17-8-9-20(28)23(29)24(17)31-15-19/h3-9,13,15,18,21-22,32,35H,10-12,14H2,1-2H3,(H2,30,33)/t18-,21+,22+/m1/s1
InChIKeyPZTZXLCLWCSNOW-COPCDDAFSA-N
MW500.54 g/mol
LogP3.68
Rot. Bonds11

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

[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate (PubChem CID 139842497) has the molecular formula C27H30F2N2O5 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate
PubChem CID139842497
Molecular FormulaC27H30F2N2O5
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1)C(N)=O
InChIInChI=1S/C27H30F2N2O5/c1-27(2,35)11-10-18(25(30)33)14-21(32)22(12-16-6-4-3-5-7-16)36-26(34)19-13-17-8-9-20(28)23(29)24(17)31-15-19/h3-9,13,15,18,21-22,32,35H,10-12,14H2,1-2H3,(H2,30,33)/t18-,21+,22+/m1/s1
InChIKeyPZTZXLCLWCSNOW-COPCDDAFSA-N
XLogP3.68
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate (CID 139842497) is [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate is CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)ccc2c1)C(N)=O.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
The InChIKey is PZTZXLCLWCSNOW-COPCDDAFSA-N. The full InChI is InChI=1S/C27H30F2N2O5/c1-27(2,35)11-10-18(25(30)33)14-21(32)22(12-16-6-4-3-5-7-16)36-26(34)19-13-17-8-9-20(28)23(29)24(17)31-15-19/h3-9,13,15,18,21-22,32,35H,10-12,14H2,1-2H3,(H2,30,33)/t18-,21+,22+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate?
[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] 7,8-difluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).