(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide

C24H29N3O4S — CID 143153804

IUPAC(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide
SMILESO=C(NCC1CCN(Sc2ccccc2)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H29N3O4S/c28-21(22(29)24(31)26-15-18-6-4-5-7-19(18)16-26)23(30)25-14-17-10-12-27(13-11-17)32-20-8-2-1-3-9-20/h1-9,17,21-22,28-29H,10-16H2,(H,25,30)/t21-,22-/m1/s1
InChIKeyRVHCJBKREDAYFG-FGZHOGPDSA-N
MW455.58 g/mol
LogP1.79
Rot. Bonds7

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide (PubChem CID 143153804) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide
PubChem CID143153804
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide
SMILESO=C(NCC1CCN(Sc2ccccc2)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H29N3O4S/c28-21(22(29)24(31)26-15-18-6-4-5-7-19(18)16-26)23(30)25-14-17-10-12-27(13-11-17)32-20-8-2-1-3-9-20/h1-9,17,21-22,28-29H,10-16H2,(H,25,30)/t21-,22-/m1/s1
InChIKeyRVHCJBKREDAYFG-FGZHOGPDSA-N
XLogP1.79
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide?
The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide (CID 143153804) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide?
The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide is O=C(NCC1CCN(Sc2ccccc2)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide?
The InChIKey is RVHCJBKREDAYFG-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-21(22(29)24(31)26-15-18-6-4-5-7-19(18)16-26)23(30)25-14-17-10-12-27(13-11-17)32-20-8-2-1-3-9-20/h1-9,17,21-22,28-29H,10-16H2,(H,25,30)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide?
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide has a molecular weight of 455.58 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide is sourced from PubChem (CID 143153804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).