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

C27H32N2O5 — CID 142644185

IUPAC[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1ccc2ccccc2n1)C(N)=O
InChIInChI=1S/C27H32N2O5/c1-27(2,33)15-14-20(25(28)31)17-23(30)24(16-18-8-4-3-5-9-18)34-26(32)22-13-12-19-10-6-7-11-21(19)29-22/h3-13,20,23-24,30,33H,14-17H2,1-2H3,(H2,28,31)/t20-,23+,24+/m1/s1
InChIKeySNLQEFYDWXEUFM-QDSKXPNFSA-N
MW464.56 g/mol
LogP3.41
Rot. Bonds11

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

[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate (PubChem CID 142644185) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate
PubChem CID142644185
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1ccc2ccccc2n1)C(N)=O
InChIInChI=1S/C27H32N2O5/c1-27(2,33)15-14-20(25(28)31)17-23(30)24(16-18-8-4-3-5-9-18)34-26(32)22-13-12-19-10-6-7-11-21(19)29-22/h3-13,20,23-24,30,33H,14-17H2,1-2H3,(H2,28,31)/t20-,23+,24+/m1/s1
InChIKeySNLQEFYDWXEUFM-QDSKXPNFSA-N
XLogP3.41
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate
CID 139842494
[(2S,3S,5R)-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxo-1-phenylhexan-2-yl] quinoline-2-carboxylate
CID 139842439
[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate
CID 142644199
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 21345642
2-ethylbutanoyl quinoline-2-carboxylate
CID 18335639
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate
CID 173204205
N-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
3-[tert-butylcarbamoyl(2-methylpropyl)amino]-2-(4-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carbonylamino)butanediamide
CID 66847148
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
(5R)-2-hydroxy-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
CID 21345551

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate (CID 142644185) is [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate is CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1ccc2ccccc2n1)C(N)=O.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate?
The InChIKey is SNLQEFYDWXEUFM-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,33)15-14-20(25(28)31)17-23(30)24(16-18-8-4-3-5-9-18)34-26(32)22-13-12-19-10-6-7-11-21(19)29-22/h3-13,20,23-24,30,33H,14-17H2,1-2H3,(H2,28,31)/t20-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate?
[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.41, 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] quinoline-2-carboxylate is sourced from PubChem (CID 142644185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).