(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C39H39F3N2O6S — CID 6701087

IUPAC(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)cc2)O1
InChIInChI=1S/C39H39F3N2O6S/c1-48-33-9-2-3-10-35(33)51-24-31-21-34(28-13-11-25(23-45)12-14-28)50-37(49-31)29-17-15-27(16-18-29)30-7-4-6-26(20-30)22-43-36(46)32-8-5-19-44(32)38(47)39(40,41)42/h2-4,6-7,9-18,20,31-32,34,37,45H,5,8,19,21-24H2,1H3,(H,43,46)/t31-,32+,34+,37+/m1/s1
InChIKeyTVMYVDMWNCWZQT-ZUTGTENFSA-N
MW720.81 g/mol
LogP7.36
Rot. Bonds11

About (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6701087) has the molecular formula C39H39F3N2O6S and a molecular weight of 720.81 g/mol. Its IUPAC name is (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID6701087
Molecular FormulaC39H39F3N2O6S
Molecular Weight720.81 g/mol
Exact Mass720.25
IUPAC Name(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)cc2)O1
InChIInChI=1S/C39H39F3N2O6S/c1-48-33-9-2-3-10-35(33)51-24-31-21-34(28-13-11-25(23-45)12-14-28)50-37(49-31)29-17-15-27(16-18-29)30-7-4-6-26(20-30)22-43-36(46)32-8-5-19-44(32)38(47)39(40,41)42/h2-4,6-7,9-18,20,31-32,34,37,45H,5,8,19,21-24H2,1H3,(H,43,46)/t31-,32+,34+,37+/m1/s1
InChIKeyTVMYVDMWNCWZQT-ZUTGTENFSA-N
XLogP7.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4065887
(2S)-N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6684264
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 5165111
1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6695607
(2S)-N-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6699660
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6701083
4-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6695598
2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690422
prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6701081
(2S)-N-[[3-[3-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6703991
5-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6677546
(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6701417

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6701087) is (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)cc2)O1.
What is the InChIKey of (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is TVMYVDMWNCWZQT-ZUTGTENFSA-N. The full InChI is InChI=1S/C39H39F3N2O6S/c1-48-33-9-2-3-10-35(33)51-24-31-21-34(28-13-11-25(23-45)12-14-28)50-37(49-31)29-17-15-27(16-18-29)30-7-4-6-26(20-30)22-43-36(46)32-8-5-19-44(32)38(47)39(40,41)42/h2-4,6-7,9-18,20,31-32,34,37,45H,5,8,19,21-24H2,1H3,(H,43,46)/t31-,32+,34+,37+/m1/s1.
What are the key properties of (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 720.81 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6701087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).