(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide

C24H29N3O4 — CID 58593156

IUPAC(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2ccccc2)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H29N3O4/c1-16(29)22-21(15-28)31-27(14-17-7-3-2-4-8-17)23(22)24(30)25-12-11-18-13-26-20-10-6-5-9-19(18)20/h2-10,13,16,21-23,26,28-29H,11-12,14-15H2,1H3,(H,25,30)/t16-,21-,22+,23-/m0/s1
InChIKeyGNWJVYZRPXOVSH-YWQVJIEVSA-N
MW423.51 g/mol
LogP2.00
Rot. Bonds8

About (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593156) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593156
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2ccccc2)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H29N3O4/c1-16(29)22-21(15-28)31-27(14-17-7-3-2-4-8-17)23(22)24(30)25-12-11-18-13-26-20-10-6-5-9-19(18)20/h2-10,13,16,21-23,26,28-29H,11-12,14-15H2,1H3,(H,25,30)/t16-,21-,22+,23-/m0/s1
InChIKeyGNWJVYZRPXOVSH-YWQVJIEVSA-N
XLogP2.00
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 58593160
(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[(E)-2-phenylethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 58593259
(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 90723947
(3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593184
(3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 143170863
(3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
CID 89006582
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58597884
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 23280803
(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[(S)-hydroxy(phenyl)methyl]phenyl]methyl]-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
CID 66613178
(3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane
CID 158975767
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 162295176

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (CID 58593156) is (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2ccccc2)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is GNWJVYZRPXOVSH-YWQVJIEVSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16(29)22-21(15-28)31-27(14-17-7-3-2-4-8-17)23(22)24(30)25-12-11-18-13-26-20-10-6-5-9-19(18)20/h2-10,13,16,21-23,26,28-29H,11-12,14-15H2,1H3,(H,25,30)/t16-,21-,22+,23-/m0/s1.
What are the key properties of (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).