(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide

C25H26N2O4S — CID 70329867

IUPAC(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
SMILESCc1ccccc1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1
InChIInChI=1S/C25H26N2O4S/c1-16-6-2-3-7-17(16)12-20-10-11-21(32-20)13-26-24(30)22(28)23(29)25(31)27-14-18-8-4-5-9-19(18)15-27/h2-11,22-23,28-29H,12-15H2,1H3,(H,26,30)/t22-,23-/m1/s1
InChIKeyKYVDXEBOWPGAOS-DHIUTWEWSA-N
MW450.56 g/mol
LogP2.53
Rot. Bonds7

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide (PubChem CID 70329867) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
PubChem CID70329867
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
SMILESCc1ccccc1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1
InChIInChI=1S/C25H26N2O4S/c1-16-6-2-3-7-17(16)12-20-10-11-21(32-20)13-26-24(30)22(28)23(29)25(31)27-14-18-8-4-5-9-19(18)15-27/h2-11,22-23,28-29H,12-15H2,1H3,(H,26,30)/t22-,23-/m1/s1
InChIKeyKYVDXEBOWPGAOS-DHIUTWEWSA-N
XLogP2.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide (CID 70329867) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is Cc1ccccc1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
The InChIKey is KYVDXEBOWPGAOS-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16-6-2-3-7-17(16)12-20-10-11-21(32-20)13-26-24(30)22(28)23(29)25(31)27-14-18-8-4-5-9-19(18)15-27/h2-11,22-23,28-29H,12-15H2,1H3,(H,26,30)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide has a molecular weight of 450.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70329867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).