(3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide

C33H40N4O5 — CID 89006429

IUPAC(3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(CNC(=O)c3ccccc3)c2)[C@H]1C(=O)NCCCN1CCc2ccccc21
InChIInChI=1S/C33H40N4O5/c1-23(39)30-29(22-38)42-37(21-25-10-7-9-24(19-25)20-35-32(40)27-12-3-2-4-13-27)31(30)33(41)34-16-8-17-36-18-15-26-11-5-6-14-28(26)36/h2-7,9-14,19,23,29-31,38-39H,8,15-18,20-22H2,1H3,(H,34,41)(H,35,40)/t23-,29-,30+,31-/m1/s1
InChIKeyLLYJROPTGYKBEO-HZBYMDMISA-N
MW572.71 g/mol
LogP2.66
Rot. Bonds12

About (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide (PubChem CID 89006429) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide
PubChem CID89006429
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name(3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(CNC(=O)c3ccccc3)c2)[C@H]1C(=O)NCCCN1CCc2ccccc21
InChIInChI=1S/C33H40N4O5/c1-23(39)30-29(22-38)42-37(21-25-10-7-9-24(19-25)20-35-32(40)27-12-3-2-4-13-27)31(30)33(41)34-16-8-17-36-18-15-26-11-5-6-14-28(26)36/h2-7,9-14,19,23,29-31,38-39H,8,15-18,20-22H2,1H3,(H,34,41)(H,35,40)/t23-,29-,30+,31-/m1/s1
InChIKeyLLYJROPTGYKBEO-HZBYMDMISA-N
XLogP2.66
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide (CID 89006429) is (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(CNC(=O)c3ccccc3)c2)[C@H]1C(=O)NCCCN1CCc2ccccc21.
What is the InChIKey of (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide?
The InChIKey is LLYJROPTGYKBEO-HZBYMDMISA-N. The full InChI is InChI=1S/C33H40N4O5/c1-23(39)30-29(22-38)42-37(21-25-10-7-9-24(19-25)20-35-32(40)27-12-3-2-4-13-27)31(30)33(41)34-16-8-17-36-18-15-26-11-5-6-14-28(26)36/h2-7,9-14,19,23,29-31,38-39H,8,15-18,20-22H2,1H3,(H,34,41)(H,35,40)/t23-,29-,30+,31-/m1/s1.
What are the key properties of (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide?
(3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 2.66, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[[3-(benzamidomethyl)phenyl]methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89006429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).