cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid

C27H27N3O6 — CID 143048099

IUPACcis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1)C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C27H27N3O6/c31-24(18-12-19(26(33)34)14-20(13-18)27(35)36)30-23(11-16-5-2-1-3-6-16)25(32)29-21-8-9-22-17(15-21)7-4-10-28-22/h1-10,15,18-20,23H,11-14H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t18?,19-,20+,23?
InChIKeyUTEHASSISLTPIJ-LRARCCGNSA-N
MW489.53 g/mol
LogP3.10
Rot. Bonds8

About cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid

cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid (PubChem CID 143048099) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
PubChem CID143048099
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Namecis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1)C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C27H27N3O6/c31-24(18-12-19(26(33)34)14-20(13-18)27(35)36)30-23(11-16-5-2-1-3-6-16)25(32)29-21-8-9-22-17(15-21)7-4-10-28-22/h1-10,15,18-20,23H,11-14H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t18?,19-,20+,23?
InChIKeyUTEHASSISLTPIJ-LRARCCGNSA-N
XLogP3.10
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid (CID 143048099) is cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid is O=C(NC(Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1)C1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The InChIKey is UTEHASSISLTPIJ-LRARCCGNSA-N. The full InChI is InChI=1S/C27H27N3O6/c31-24(18-12-19(26(33)34)14-20(13-18)27(35)36)30-23(11-16-5-2-1-3-6-16)25(32)29-21-8-9-22-17(15-21)7-4-10-28-22/h1-10,15,18-20,23H,11-14H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t18?,19-,20+,23?.
What are the key properties of cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-5-[[1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 143048099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).