(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

C31H37ClFN3O7 — CID 178027126

IUPAC(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
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1CC[C@H](Oc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1
InChIInChI=1S/C31H37ClFN3O7/c32-25-8-3-18(31-30(41)29(40)28(39)26(16-37)43-31)10-19(25)9-17-1-5-23(6-2-17)42-24-7-4-21(12-24)35-14-27(38)36-15-20(33)11-22(36)13-34/h1-3,5-6,8,10,20-22,24,26,28-31,35,37,39-41H,4,7,9,11-12,14-16H2/t20-,21-,22-,24-,26+,28+,29-,30+,31-/m0/s1
InChIKeyMZQBSHSIENCTIN-QGMUCATJSA-N
MW618.10 g/mol
LogP1.80
Rot. Bonds9

About (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

(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 (PubChem CID 178027126) has the molecular formula C31H37ClFN3O7 and a molecular weight of 618.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178027126
Molecular FormulaC31H37ClFN3O7
Molecular Weight618.10 g/mol
Exact Mass617.23
IUPAC Name(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
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1CC[C@H](Oc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1
InChIInChI=1S/C31H37ClFN3O7/c32-25-8-3-18(31-30(41)29(40)28(39)26(16-37)43-31)10-19(25)9-17-1-5-23(6-2-17)42-24-7-4-21(12-24)35-14-27(38)36-15-20(33)11-22(36)13-34/h1-3,5-6,8,10,20-22,24,26,28-31,35,37,39-41H,4,7,9,11-12,14-16H2/t20-,21-,22-,24-,26+,28+,29-,30+,31-/m0/s1
InChIKeyMZQBSHSIENCTIN-QGMUCATJSA-N
XLogP1.80
TPSA155.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.10
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143726285
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856
3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one
CID 143726191

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1CC[C@H](Oc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1.
What is the InChIKey of (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?
The InChIKey is MZQBSHSIENCTIN-QGMUCATJSA-N. The full InChI is InChI=1S/C31H37ClFN3O7/c32-25-8-3-18(31-30(41)29(40)28(39)26(16-37)43-31)10-19(25)9-17-1-5-23(6-2-17)42-24-7-4-21(12-24)35-14-27(38)36-15-20(33)11-22(36)13-34/h1-3,5-6,8,10,20-22,24,26,28-31,35,37,39-41H,4,7,9,11-12,14-16H2/t20-,21-,22-,24-,26+,28+,29-,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.10 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178027126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).