(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

C32H41ClFN3O6 — CID 178027123

IUPAC(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
SMILESC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(C)(C)NCC(=O)N4C[C@@H](F)C[C@H]4C#N)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H41ClFN3O6/c1-19-28(39)29(40)30(41)31(43-19)21-7-10-26(33)22(14-21)13-20-5-8-25(9-6-20)42-12-4-11-32(2,3)36-17-27(38)37-18-23(34)15-24(37)16-35/h5-10,14,19,23-24,28-31,36,39-41H,4,11-13,15,17-18H2,1-3H3/t19-,23+,24+,28-,29+,30-,31+/m1/s1
InChIKeyFHBUAZZEWVEGSZ-FDSWYAOXSA-N
MW618.15 g/mol
LogP3.46
Rot. Bonds11

About (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

(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 (PubChem CID 178027123) has the molecular formula C32H41ClFN3O6 and a molecular weight of 618.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178027123
Molecular FormulaC32H41ClFN3O6
Molecular Weight618.15 g/mol
Exact Mass617.27
IUPAC Name(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
SMILESC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(C)(C)NCC(=O)N4C[C@@H](F)C[C@H]4C#N)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H41ClFN3O6/c1-19-28(39)29(40)30(41)31(43-19)21-7-10-26(33)22(14-21)13-20-5-8-25(9-6-20)42-12-4-11-32(2,3)36-17-27(38)37-18-23(34)15-24(37)16-35/h5-10,14,19,23-24,28-31,36,39-41H,4,11-13,15,17-18H2,1-3H3/t19-,23+,24+,28-,29+,30-,31+/m1/s1
InChIKeyFHBUAZZEWVEGSZ-FDSWYAOXSA-N
XLogP3.46
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.15
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(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
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
CID 66885069
(2S,4S)-4-fluoro-1-[2-[2-(furan-2-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44560141
(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58774308
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 175600530
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(C)(C)NCC(=O)N4C[C@@H](F)C[C@H]4C#N)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is FHBUAZZEWVEGSZ-FDSWYAOXSA-N. The full InChI is InChI=1S/C32H41ClFN3O6/c1-19-28(39)29(40)30(41)31(43-19)21-7-10-26(33)22(14-21)13-20-5-8-25(9-6-20)42-12-4-11-32(2,3)36-17-27(38)37-18-23(34)15-24(37)16-35/h5-10,14,19,23-24,28-31,36,39-41H,4,11-13,15,17-18H2,1-3H3/t19-,23+,24+,28-,29+,30-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.15 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178027123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).