(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid

C35H44N2O7 — CID 158195228

IUPAC(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(C)c2C#CCCC[C@@H]2C[C@H]2OC(=O)C[C@H](C(=O)O)C2(C)CCCCC2)CN1
InChIInChI=1S/C35H44N2O7/c1-22-25-13-8-9-15-28(25)37-32(43-24-19-29(36-21-24)34(41)42-3)26(22)14-7-4-6-12-23-18-30(23)44-31(38)20-27(33(39)40)35(2)16-10-5-11-17-35/h8-9,13,15,23-24,27,29-30,36H,4-6,10-12,16-21H2,1-3H3,(H,39,40)/t23-,24-,27-,29+,30-/m1/s1
InChIKeyDKQJHKCWFUDBOF-GLLCTJEQSA-N
MW604.74 g/mol
LogP5.34
Rot. Bonds11

About (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid

(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid (PubChem CID 158195228) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid
PubChem CID158195228
Molecular FormulaC35H44N2O7
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(C)c2C#CCCC[C@@H]2C[C@H]2OC(=O)C[C@H](C(=O)O)C2(C)CCCCC2)CN1
InChIInChI=1S/C35H44N2O7/c1-22-25-13-8-9-15-28(25)37-32(43-24-19-29(36-21-24)34(41)42-3)26(22)14-7-4-6-12-23-18-30(23)44-31(38)20-27(33(39)40)35(2)16-10-5-11-17-35/h8-9,13,15,23-24,27,29-30,36H,4-6,10-12,16-21H2,1-3H3,(H,39,40)/t23-,24-,27-,29+,30-/m1/s1
InChIKeyDKQJHKCWFUDBOF-GLLCTJEQSA-N
XLogP5.34
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid (CID 158195228) is (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid is COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(C)c2C#CCCC[C@@H]2C[C@H]2OC(=O)C[C@H](C(=O)O)C2(C)CCCCC2)CN1.
What is the InChIKey of (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid?
The InChIKey is DKQJHKCWFUDBOF-GLLCTJEQSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-22-25-13-8-9-15-28(25)37-32(43-24-19-29(36-21-24)34(41)42-3)26(22)14-7-4-6-12-23-18-30(23)44-31(38)20-27(33(39)40)35(2)16-10-5-11-17-35/h8-9,13,15,23-24,27,29-30,36H,4-6,10-12,16-21H2,1-3H3,(H,39,40)/t23-,24-,27-,29+,30-/m1/s1.
What are the key properties of (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid?
(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid has a molecular weight of 604.74 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid is sourced from PubChem (CID 158195228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).