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

C27H38ClN3O4 — CID 89006582

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

(3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006582) has the molecular formula C27H38ClN3O4 and a molecular weight of 504.07 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89006582
• Molecular Formula: C27H38ClN3O4
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.26
• IUPAC Name: (3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(CCCCl)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
• InChI: InChI=1S/C27H38ClN3O4/c1-20(33)25-24(19-32)35-31(18-22-10-6-9-21(17-22)11-7-14-28)26(25)27(34)29-15-8-16-30(2)23-12-4-3-5-13-23/h3-6,9-10,12-13,17,20,24-26,32-33H,7-8,11,14-16,18-19H2,1-2H3,(H,29,34)/t20-,24-,25+,26-/m1/s1
• InChIKey: QCGSXTPKPGSDGD-YEHREXKJSA-N
• XLogP: 2.97
• TPSA: 85.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 89006582) is (3R,4S,5S)-2-[[3-(3-chloropropyl)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,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(CCCCl)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.

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

The InChIKey is QCGSXTPKPGSDGD-YEHREXKJSA-N. The full InChI is InChI=1S/C27H38ClN3O4/c1-20(33)25-24(19-32)35-31(18-22-10-6-9-21(17-22)11-7-14-28)26(25)27(34)29-15-8-16-30(2)23-12-4-3-5-13-23/h3-6,9-10,12-13,17,20,24-26,32-33H,7-8,11,14-16,18-19H2,1-2H3,(H,29,34)/t20-,24-,25+,26-/m1/s1.

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

(3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 504.07 g/mol, XLogP of 2.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-2-[[3-(3-chloropropyl)phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89006582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).