(4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C31H40ClN3O6S2 — CID 178027076

IUPAC(4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(C)(C)NCC(=O)N4CSC[C@@H]4C#N)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H40ClN3O6S2/c1-31(2,34-16-25(36)35-18-43-17-22(35)15-33)11-4-12-40-23-8-5-19(6-9-23)13-21-14-20(7-10-24(21)32)29-27(38)26(37)28(39)30(41-29)42-3/h5-10,14,22,26-30,34,37-39H,4,11-13,16-18H2,1-3H3/t22-,26+,27+,28-,29-,30+/m0/s1
InChIKeyNHKQAMWDVVDIDR-KKCGGBHHSA-N
MW650.26 g/mol
LogP3.73
Rot. Bonds12

About (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 178027076) has the molecular formula C31H40ClN3O6S2 and a molecular weight of 650.26 g/mol. Its IUPAC name is (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID178027076
Molecular FormulaC31H40ClN3O6S2
Molecular Weight650.26 g/mol
Exact Mass649.20
IUPAC Name(4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(C)(C)NCC(=O)N4CSC[C@@H]4C#N)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H40ClN3O6S2/c1-31(2,34-16-25(36)35-18-43-17-22(35)15-33)11-4-12-40-23-8-5-19(6-9-23)13-21-14-20(7-10-24(21)32)29-27(38)26(37)28(39)30(41-29)42-3/h5-10,14,22,26-30,34,37-39H,4,11-13,16-18H2,1-3H3/t22-,26+,27+,28-,29-,30+/m0/s1
InChIKeyNHKQAMWDVVDIDR-KKCGGBHHSA-N
XLogP3.73
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.26
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 178027123
4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-ethylbutanamide
CID 133081796
2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid
CID 133081772
2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
CID 133081846
(2S)-1-[2-[[3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 178027048
N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081859
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
CID 66885069
N-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081857
N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
CID 133081852
(2S,4S)-1-[2-[[(1S,3S)-3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 178027126
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 178027076) is (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(C)(C)NCC(=O)N4CSC[C@@H]4C#N)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is NHKQAMWDVVDIDR-KKCGGBHHSA-N. The full InChI is InChI=1S/C31H40ClN3O6S2/c1-31(2,34-16-25(36)35-18-43-17-22(35)15-33)11-4-12-40-23-8-5-19(6-9-23)13-21-14-20(7-10-24(21)32)29-27(38)26(37)28(39)30(41-29)42-3/h5-10,14,22,26-30,34,37-39H,4,11-13,16-18H2,1-3H3/t22-,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 650.26 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-2-methylpentan-2-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 178027076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).