(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid

C37H34Cl2N4O8 — CID 90732679

IUPAC(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc2cccnc12)C1=CC(Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)ON1
InChIInChI=1S/C37H34Cl2N4O8/c1-21(2)32(42-34(47)24-13-6-11-23-12-8-16-40-33(23)24)28-19-37(51-43-28,18-22-9-4-3-5-10-22)36(49)41-27(17-30(45)46)29(44)20-50-35(48)31-25(38)14-7-15-26(31)39/h3-16,19,21,27,32,43H,17-18,20H2,1-2H3,(H,41,49)(H,42,47)(H,45,46)/t27-,32-,37?/m0/s1
InChIKeyYHMQTDCOSKNGCJ-YXBGZAQISA-N
MW733.61 g/mol
LogP5.08
Rot. Bonds14

About (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid

(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid (PubChem CID 90732679) has the molecular formula C37H34Cl2N4O8 and a molecular weight of 733.61 g/mol. Its IUPAC name is (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
PubChem CID90732679
Molecular FormulaC37H34Cl2N4O8
Molecular Weight733.61 g/mol
Exact Mass732.18
IUPAC Name(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc2cccnc12)C1=CC(Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)ON1
InChIInChI=1S/C37H34Cl2N4O8/c1-21(2)32(42-34(47)24-13-6-11-23-12-8-16-40-33(23)24)28-19-37(51-43-28,18-22-9-4-3-5-10-22)36(49)41-27(17-30(45)46)29(44)20-50-35(48)31-25(38)14-7-15-26(31)39/h3-16,19,21,27,32,43H,17-18,20H2,1-2H3,(H,41,49)(H,42,47)(H,45,46)/t27-,32-,37?/m0/s1
InChIKeyYHMQTDCOSKNGCJ-YXBGZAQISA-N
XLogP5.08
TPSA173.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.61
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 91362945
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
(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
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
N-(1-phenylethyl)quinoline-8-carboxamide
CID 51180563
(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 58594591
3-methoxy-4-(quinoline-8-carbonylamino)butanoic acid
CID 103152748
N-(4-bromobutan-2-yl)quinoline-8-carboxamide
CID 83178653
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]quinoline-8-carboxamide
CID 136581170
N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide
CID 57164625

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid (CID 90732679) is (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid is CC(C)[C@H](NC(=O)c1cccc2cccnc12)C1=CC(Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)ON1.
What is the InChIKey of (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The InChIKey is YHMQTDCOSKNGCJ-YXBGZAQISA-N. The full InChI is InChI=1S/C37H34Cl2N4O8/c1-21(2)32(42-34(47)24-13-6-11-23-12-8-16-40-33(23)24)28-19-37(51-43-28,18-22-9-4-3-5-10-22)36(49)41-27(17-30(45)46)29(44)20-50-35(48)31-25(38)14-7-15-26(31)39/h3-16,19,21,27,32,43H,17-18,20H2,1-2H3,(H,41,49)(H,42,47)(H,45,46)/t27-,32-,37?/m0/s1.
What are the key properties of (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid has a molecular weight of 733.61 g/mol, XLogP of 5.08, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid is sourced from PubChem (CID 90732679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).