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

C33H38ClN3O5 — CID 143169708

IUPAC(3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESCC(O)C1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccccc3Cl)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C33H38ClN3O5/c1-23(39)31-30(22-38)42-37(32(31)33(41)35-18-9-19-36(2)26-12-4-3-5-13-26)21-25-11-8-10-24(20-25)16-17-29(40)27-14-6-7-15-28(27)34/h3-8,10-15,20,23,29-32,38-40H,9,18-19,21-22H2,1-2H3,(H,35,41)/t23?,29?,30-,31?,32-/m1/s1
InChIKeyLBORSCMAKMDWFS-CDOJPYMOSA-N
MW592.14 g/mol
LogP3.54
Rot. Bonds11

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

(3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 143169708) has the molecular formula C33H38ClN3O5 and a molecular weight of 592.14 g/mol. Its IUPAC name is (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
PubChem CID143169708
Molecular FormulaC33H38ClN3O5
Molecular Weight592.14 g/mol
Exact Mass591.25
IUPAC Name(3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESCC(O)C1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccccc3Cl)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C33H38ClN3O5/c1-23(39)31-30(22-38)42-37(32(31)33(41)35-18-9-19-36(2)26-12-4-3-5-13-26)21-25-11-8-10-24(20-25)16-17-29(40)27-14-6-7-15-28(27)34/h3-8,10-15,20,23,29-32,38-40H,9,18-19,21-22H2,1-2H3,(H,35,41)/t23?,29?,30-,31?,32-/m1/s1
InChIKeyLBORSCMAKMDWFS-CDOJPYMOSA-N
XLogP3.54
TPSA105.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.14
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 143169708) is (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is CC(O)C1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccccc3Cl)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is LBORSCMAKMDWFS-CDOJPYMOSA-N. The full InChI is InChI=1S/C33H38ClN3O5/c1-23(39)31-30(22-38)42-37(32(31)33(41)35-18-9-19-36(2)26-12-4-3-5-13-26)21-25-11-8-10-24(20-25)16-17-29(40)27-14-6-7-15-28(27)34/h3-8,10-15,20,23,29-32,38-40H,9,18-19,21-22H2,1-2H3,(H,35,41)/t23?,29?,30-,31?,32-/m1/s1.
What are the key properties of (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
(3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 592.14 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[[3-[3-(2-chlorophenyl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 143169708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).