(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid

C25H38N2O6 — CID 22882294

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
SMILESCC(C)OC(=O)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C1
InChIInChI=1S/C25H38N2O6/c1-15(2)33-24(32)18-11-17-8-6-7-9-20(17)27(14-18)22(29)13-25(4,5)12-19(26)21(28)10-16(3)23(30)31/h6-9,15-16,18-19,21,28H,10-14,26H2,1-5H3,(H,30,31)/t16-,18-,19+,21+/m1/s1
InChIKeySUKQERWBMLOSTF-RBAQFSTRSA-N
MW462.59 g/mol
LogP2.75
Rot. Bonds10

About (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid

(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid (PubChem CID 22882294) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
PubChem CID22882294
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
SMILESCC(C)OC(=O)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C1
InChIInChI=1S/C25H38N2O6/c1-15(2)33-24(32)18-11-17-8-6-7-9-20(17)27(14-18)22(29)13-25(4,5)12-19(26)21(28)10-16(3)23(30)31/h6-9,15-16,18-19,21,28H,10-14,26H2,1-5H3,(H,30,31)/t16-,18-,19+,21+/m1/s1
InChIKeySUKQERWBMLOSTF-RBAQFSTRSA-N
XLogP2.75
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid (CID 22882294) is (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid is CC(C)OC(=O)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)C1.
What is the InChIKey of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
The InChIKey is SUKQERWBMLOSTF-RBAQFSTRSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-15(2)33-24(32)18-11-17-8-6-7-9-20(17)27(14-18)22(29)13-25(4,5)12-19(26)21(28)10-16(3)23(30)31/h6-9,15-16,18-19,21,28H,10-14,26H2,1-5H3,(H,30,31)/t16-,18-,19+,21+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid has a molecular weight of 462.59 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-oxo-9-[(3R)-3-propan-2-yloxycarbonyl-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid is sourced from PubChem (CID 22882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).