3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide

C36H38N4O6 — CID 142052404

IUPAC3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC[C@H](NC(=O)C1(COc2ccccc2)CC([C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)=NO1)C(=O)COc1ccccc1
InChIInChI=1S/C36H38N4O6/c1-4-28(32(41)22-44-26-14-7-5-8-15-26)38-35(43)36(23-45-27-16-9-6-10-17-27)21-31(40-46-36)33(24(2)3)39-34(42)30-20-19-25-13-11-12-18-29(25)37-30/h5-20,24,28,33H,4,21-23H2,1-3H3,(H,38,43)(H,39,42)/t28-,33-,36?/m0/s1
InChIKeyOJGBWZYNLDNYKM-KWGQSPFMSA-N
MW622.72 g/mol
LogP5.13
Rot. Bonds14

About 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide

3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 142052404) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID142052404
Molecular FormulaC36H38N4O6
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Name3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC[C@H](NC(=O)C1(COc2ccccc2)CC([C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)=NO1)C(=O)COc1ccccc1
InChIInChI=1S/C36H38N4O6/c1-4-28(32(41)22-44-26-14-7-5-8-15-26)38-35(43)36(23-45-27-16-9-6-10-17-27)21-31(40-46-36)33(24(2)3)39-34(42)30-20-19-25-13-11-12-18-29(25)37-30/h5-20,24,28,33H,4,21-23H2,1-3H3,(H,38,43)(H,39,42)/t28-,33-,36?/m0/s1
InChIKeyOJGBWZYNLDNYKM-KWGQSPFMSA-N
XLogP5.13
TPSA128.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 20732519
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
(3S)-3-[[(5R)-5-benzyl-3-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 163764310
5-(2,6-dichlorobenzoyl)oxy-3-[[5-methyl-3-[2-methyl-1-(naphthalene-1-carbonylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
CID 22712244
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
N-[(1S)-1-(furan-2-yl)ethyl]quinoline-2-carboxamide
CID 9481673
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]quinoline-2-carboxamide
CID 32937835
N-[(2-methoxy-2-adamantyl)methyl]quinoline-2-carboxamide
CID 90624110
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 127036518
N'-[5-(phenoxymethyl)furan-2-carbonyl]quinoline-2-carbohydrazide
CID 9219810
N-heptan-2-ylquinoline-2-carboxamide
CID 46571103

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide (CID 142052404) is 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide is CC[C@H](NC(=O)C1(COc2ccccc2)CC([C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)=NO1)C(=O)COc1ccccc1.
What is the InChIKey of 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is OJGBWZYNLDNYKM-KWGQSPFMSA-N. The full InChI is InChI=1S/C36H38N4O6/c1-4-28(32(41)22-44-26-14-7-5-8-15-26)38-35(43)36(23-45-27-16-9-6-10-17-27)21-31(40-46-36)33(24(2)3)39-34(42)30-20-19-25-13-11-12-18-29(25)37-30/h5-20,24,28,33H,4,21-23H2,1-3H3,(H,38,43)(H,39,42)/t28-,33-,36?/m0/s1.
What are the key properties of 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide?
3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 142052404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).