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

C24H25ClN2O4S — CID 70930997

IUPAC(2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCC1=CCC(Cc2ccccc2Cl)S1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H25ClN2O4S/c25-20-8-4-3-5-15(20)11-18-9-10-19(32-18)12-26-23(30)21(28)22(29)24(31)27-13-16-6-1-2-7-17(16)14-27/h1-8,10,18,21-22,28-29H,9,11-14H2,(H,26,30)/t18?,21-,22-/m1/s1
InChIKeyXDZMBRIMFXDGTH-IPKCRJEZSA-N
MW472.99 g/mol
LogP2.65
Rot. Bonds7

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

(2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70930997) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
PubChem CID70930997
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name(2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCC1=CCC(Cc2ccccc2Cl)S1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C24H25ClN2O4S/c25-20-8-4-3-5-15(20)11-18-9-10-19(32-18)12-26-23(30)21(28)22(29)24(31)27-13-16-6-1-2-7-17(16)14-27/h1-8,10,18,21-22,28-29H,9,11-14H2,(H,26,30)/t18?,21-,22-/m1/s1
InChIKeyXDZMBRIMFXDGTH-IPKCRJEZSA-N
XLogP2.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide (CID 70930997) is (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide is O=C(NCC1=CCC(Cc2ccccc2Cl)S1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is XDZMBRIMFXDGTH-IPKCRJEZSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c25-20-8-4-3-5-15(20)11-18-9-10-19(32-18)12-26-23(30)21(28)22(29)24(31)27-13-16-6-1-2-7-17(16)14-27/h1-8,10,18,21-22,28-29H,9,11-14H2,(H,26,30)/t18?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 472.99 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70930997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).