4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide

C29H29N3O4S — CID 70330156

IUPAC4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1Cc2ccccc2C1)c1ccc(C2SC=CC2c2ccncc2)cc1
InChIInChI=1S/C29H29N3O4S/c1-18(19-6-8-21(9-7-19)27-24(12-15-37-27)20-10-13-30-14-11-20)31-28(35)25(33)26(34)29(36)32-16-22-4-2-3-5-23(22)17-32/h2-15,18,24-27,33-34H,16-17H2,1H3,(H,31,35)
InChIKeyFGGNQGSIBLEZLU-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.61
Rot. Bonds7

About 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide

4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide (PubChem CID 70330156) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide
PubChem CID70330156
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1Cc2ccccc2C1)c1ccc(C2SC=CC2c2ccncc2)cc1
InChIInChI=1S/C29H29N3O4S/c1-18(19-6-8-21(9-7-19)27-24(12-15-37-27)20-10-13-30-14-11-20)31-28(35)25(33)26(34)29(36)32-16-22-4-2-3-5-23(22)17-32/h2-15,18,24-27,33-34H,16-17H2,1H3,(H,31,35)
InChIKeyFGGNQGSIBLEZLU-UHFFFAOYSA-N
XLogP3.61
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide with MolForge

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Related Compounds

(2R,3R)-N-[(1R)-1-(4-benzylphenyl)ethyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;ethane
CID 143479213
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
CID 143154945
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide
CID 23584992
1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
CID 89352000
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 70330238
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
(2R,3R)-4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 70329293
(2R,3R)-4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]butanamide
CID 58751870
(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 58751924
(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 59365210
(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-[4-[[(Z)-prop-1-enyl]amino]phenyl]ethyl]-4-pyrrolidin-1-ylbutanamide;N-methylmethanimine;(Z)-prop-1-en-1-amine
CID 143479412

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide (CID 70330156) is 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide is CC(NC(=O)C(O)C(O)C(=O)N1Cc2ccccc2C1)c1ccc(C2SC=CC2c2ccncc2)cc1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide?
The InChIKey is FGGNQGSIBLEZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-18(19-6-8-21(9-7-19)27-24(12-15-37-27)20-10-13-30-14-11-20)31-28(35)25(33)26(34)29(36)32-16-22-4-2-3-5-23(22)17-32/h2-15,18,24-27,33-34H,16-17H2,1H3,(H,31,35).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide?
4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide has a molecular weight of 515.64 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[1-[4-(3-pyridin-4-yl-2,3-dihydrothiophen-2-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 70330156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).