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

C32H33N3O4 — CID 58593296

IUPAC(3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESCc1ccc(C#Cc2ccc(CN3O[C@@H](CO)[C@@H](CO)[C@H]3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C32H33N3O4/c1-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)19-35-31(28(20-36)30(21-37)39-35)32(38)33-17-16-26-18-34-29-5-3-2-4-27(26)29/h2-9,12-15,18,28,30-31,34,36-37H,16-17,19-21H2,1H3,(H,33,38)/t28-,30+,31+/m1/s1
InChIKeyDIWWIKBCSORCFU-LMERMFHRSA-N
MW523.63 g/mol
LogP3.32
Rot. Bonds8

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

(3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593296) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593296
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name(3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESCc1ccc(C#Cc2ccc(CN3O[C@@H](CO)[C@@H](CO)[C@H]3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C32H33N3O4/c1-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)19-35-31(28(20-36)30(21-37)39-35)32(38)33-17-16-26-18-34-29-5-3-2-4-27(26)29/h2-9,12-15,18,28,30-31,34,36-37H,16-17,19-21H2,1H3,(H,33,38)/t28-,30+,31+/m1/s1
InChIKeyDIWWIKBCSORCFU-LMERMFHRSA-N
XLogP3.32
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 58593296) is (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is Cc1ccc(C#Cc2ccc(CN3O[C@@H](CO)[C@@H](CO)[C@H]3C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is DIWWIKBCSORCFU-LMERMFHRSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-22-6-8-23(9-7-22)10-11-24-12-14-25(15-13-24)19-35-31(28(20-36)30(21-37)39-35)32(38)33-17-16-26-18-34-29-5-3-2-4-27(26)29/h2-9,12-15,18,28,30-31,34,36-37H,16-17,19-21H2,1H3,(H,33,38)/t28-,30+,31+/m1/s1.
What are the key properties of (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4,5-bis(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).