6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide

C32H28ClN7O6 — CID 59356737

IUPAC6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C32H28ClN7O6/c1-18(20-10-12-22(33)13-11-20)34-30(43)26-16-24(41)17-27(46-26)31(44)36-25(14-19-6-3-2-4-7-19)28(42)32(45)35-23-9-5-8-21(15-23)29-37-39-40-38-29/h2-13,15-18,25,28,42H,14H2,1H3,(H,34,43)(H,35,45)(H,36,44)(H,37,38,39,40)/t18-,25+,28+/m1/s1
InChIKeyODUYIYLBCITWDI-BBSHIGFISA-N
MW642.07 g/mol
LogP3.31
Rot. Bonds11

About 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide

6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide (PubChem CID 59356737) has the molecular formula C32H28ClN7O6 and a molecular weight of 642.07 g/mol. Its IUPAC name is 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide
PubChem CID59356737
Molecular FormulaC32H28ClN7O6
Molecular Weight642.07 g/mol
Exact Mass641.18
IUPAC Name6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C32H28ClN7O6/c1-18(20-10-12-22(33)13-11-20)34-30(43)26-16-24(41)17-27(46-26)31(44)36-25(14-19-6-3-2-4-7-19)28(42)32(45)35-23-9-5-8-21(15-23)29-37-39-40-38-29/h2-13,15-18,25,28,42H,14H2,1H3,(H,34,43)(H,35,45)(H,36,44)(H,37,38,39,40)/t18-,25+,28+/m1/s1
InChIKeyODUYIYLBCITWDI-BBSHIGFISA-N
XLogP3.31
TPSA192.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.07
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide with MolForge

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-methylsulfanyl-6-[(4S)-4-phenyl-1,3-oxazolidine-3-carbonyl]pyridine-2-carboxamide
CID 73212458
6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide
CID 70880438
6-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide
CID 71165137
2-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62639485
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
5-benzyl-2-hydroxy-N-[1-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]benzamide
CID 166357589
(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 61178824
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
CID 25444336
2-(4-chlorophenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 91777143
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
CID 46887643
4-oxo-6-[[(1R)-1-phenylethyl]carbamoyl]pyran-2-carboxylic acid
CID 59356740
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide?
The IUPAC name of 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide (CID 59356737) is 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide.
What is the SMILES notation for 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide?
The canonical SMILES for 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide is C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1)c1ccc(Cl)cc1.
What is the InChIKey of 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide?
The InChIKey is ODUYIYLBCITWDI-BBSHIGFISA-N. The full InChI is InChI=1S/C32H28ClN7O6/c1-18(20-10-12-22(33)13-11-20)34-30(43)26-16-24(41)17-27(46-26)31(44)36-25(14-19-6-3-2-4-7-19)28(42)32(45)35-23-9-5-8-21(15-23)29-37-39-40-38-29/h2-13,15-18,25,28,42H,14H2,1H3,(H,34,43)(H,35,45)(H,36,44)(H,37,38,39,40)/t18-,25+,28+/m1/s1.
What are the key properties of 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide?
6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide has a molecular weight of 642.07 g/mol, XLogP of 3.31, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]-4-oxopyran-2,6-dicarboxamide is sourced from PubChem (CID 59356737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).