(3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

C33H38FN3O5 — CID 58597830

About (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58597830) has the molecular formula C33H38FN3O5 and a molecular weight of 575.68 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58597830
• Molecular Formula: C33H38FN3O5
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC(O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccc(F)cc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
• InChI: InChI=1S/C33H38FN3O5/c1-23(39)31-30(22-38)42-37(32(31)33(41)35-18-7-19-36(2)28-10-4-3-5-11-28)21-25-9-6-8-24(20-25)12-17-29(40)26-13-15-27(34)16-14-26/h3-6,8-11,13-16,20,23,29-32,38-40H,7,18-19,21-22H2,1-2H3,(H,35,41)/t23?,29?,30-,31+,32-/m1/s1
• InChIKey: UIUFGDUFJIHWAE-ZUHQJXKMSA-N
• XLogP: 3.03
• TPSA: 105.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 58597830) is (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is CC(O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccc(F)cc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.

What is the InChIKey of (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is UIUFGDUFJIHWAE-ZUHQJXKMSA-N. The full InChI is InChI=1S/C33H38FN3O5/c1-23(39)31-30(22-38)42-37(32(31)33(41)35-18-7-19-36(2)28-10-4-3-5-11-28)21-25-9-6-8-24(20-25)12-17-29(40)26-13-15-27(34)16-14-26/h3-6,8-11,13-16,20,23,29-32,38-40H,7,18-19,21-22H2,1-2H3,(H,35,41)/t23?,29?,30-,31+,32-/m1/s1.

What are the key properties of (3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

(3R,4S,5S)-2-[[3-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 3.03, 11 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-[3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-(1-hydroxyethyl)-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58597830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).