(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

C47H42F3N3O6S — CID 6703991

IUPAC(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
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C47H42F3N3O6S/c48-47(49,50)45(56)53-23-9-18-39(53)43(55)51-27-31-10-7-15-35(24-31)36-16-8-17-37(25-36)44-57-38(26-40(58-44)32-21-19-30(28-54)20-22-32)29-60-46-52-41(33-11-3-1-4-12-33)42(59-46)34-13-5-2-6-14-34/h1-8,10-17,19-22,24-25,38-40,44,54H,9,18,23,26-29H2,(H,51,55)/t38-,39+,40+,44+/m1/s1
InChIKeyINNDLPUBSBBPJG-ZWNDINRRSA-N
MW833.93 g/mol
LogP9.68
Rot. Bonds12

About (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

(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 (PubChem CID 6703991) has the molecular formula C47H42F3N3O6S and a molecular weight of 833.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6703991
Molecular FormulaC47H42F3N3O6S
Molecular Weight833.93 g/mol
Exact Mass833.27
IUPAC Name(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
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C47H42F3N3O6S/c48-47(49,50)45(56)53-23-9-18-39(53)43(55)51-27-31-10-7-15-35(24-31)36-16-8-17-37(25-36)44-57-38(26-40(58-44)32-21-19-30(28-54)20-22-32)29-60-46-52-41(33-11-3-1-4-12-33)42(59-46)34-13-5-2-6-14-34/h1-8,10-17,19-22,24-25,38-40,44,54H,9,18,23,26-29H2,(H,51,55)/t38-,39+,40+,44+/m1/s1
InChIKeyINNDLPUBSBBPJG-ZWNDINRRSA-N
XLogP9.68
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.93
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 3517021
N-[[3-[3-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6698498
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
6-[[3-[3-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6679445
(2S)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6693328
N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
CID 3623460
N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5146246
(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
(2S)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6694538
(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
(2S)-N-[[3-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6698384
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3483278

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is INNDLPUBSBBPJG-ZWNDINRRSA-N. The full InChI is InChI=1S/C47H42F3N3O6S/c48-47(49,50)45(56)53-23-9-18-39(53)43(55)51-27-31-10-7-15-35(24-31)36-16-8-17-37(25-36)44-57-38(26-40(58-44)32-21-19-30(28-54)20-22-32)29-60-46-52-41(33-11-3-1-4-12-33)42(59-46)34-13-5-2-6-14-34/h1-8,10-17,19-22,24-25,38-40,44,54H,9,18,23,26-29H2,(H,51,55)/t38-,39+,40+,44+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 833.93 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6703991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).