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

C33H35N3O4 — CID 58593252

IUPAC(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESCc1ccc(C#Cc2cccc(CN3O[C@H]([C@@H](C)O)[C@H](CO)[C@@H]3C(=O)NCCc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C33H35N3O4/c1-22-10-12-24(13-11-22)14-15-25-6-5-7-26(18-25)20-36-31(29(21-37)32(40-36)23(2)38)33(39)34-17-16-27-19-35-30-9-4-3-8-28(27)30/h3-13,18-19,23,29,31-32,35,37-38H,16-17,20-21H2,1-2H3,(H,34,39)/t23-,29-,31-,32-/m1/s1
InChIKeyOZRPIGAXUARLAK-GEYXHQNKSA-N
MW537.66 g/mol
LogP3.71
Rot. Bonds8

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

(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593252) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593252
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESCc1ccc(C#Cc2cccc(CN3O[C@H]([C@@H](C)O)[C@H](CO)[C@@H]3C(=O)NCCc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C33H35N3O4/c1-22-10-12-24(13-11-22)14-15-25-6-5-7-26(18-25)20-36-31(29(21-37)32(40-36)23(2)38)33(39)34-17-16-27-19-35-30-9-4-3-8-28(27)30/h3-13,18-19,23,29,31-32,35,37-38H,16-17,20-21H2,1-2H3,(H,34,39)/t23-,29-,31-,32-/m1/s1
InChIKeyOZRPIGAXUARLAK-GEYXHQNKSA-N
XLogP3.71
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 58593252) is (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is Cc1ccc(C#Cc2cccc(CN3O[C@H]([C@@H](C)O)[C@H](CO)[C@@H]3C(=O)NCCc3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is OZRPIGAXUARLAK-GEYXHQNKSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-22-10-12-24(13-11-22)14-15-25-6-5-7-26(18-25)20-36-31(29(21-37)32(40-36)23(2)38)33(39)34-17-16-27-19-35-30-9-4-3-8-28(27)30/h3-13,18-19,23,29,31-32,35,37-38H,16-17,20-21H2,1-2H3,(H,34,39)/t23-,29-,31-,32-/m1/s1.
What are the key properties of (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
(3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).