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

C34H39ClN4O5 — CID 11692992

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

(3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide (PubChem CID 11692992) has the molecular formula C34H39ClN4O5 and a molecular weight of 619.16 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide
• PubChem CID: 11692992
• Molecular Formula: C34H39ClN4O5
• Molecular Weight: 619.16 g/mol
• Exact Mass: 618.26
• IUPAC Name: (3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CCNC(=O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H39ClN4O5/c1-24(41)31-30(23-40)44-39(32(31)34(43)37-19-8-20-38(2)29-16-14-28(35)15-17-29)22-26-10-6-9-25(21-26)11-7-18-36-33(42)27-12-4-3-5-13-27/h3-6,9-10,12-17,21,24,30-32,40-41H,8,18-20,22-23H2,1-2H3,(H,36,42)(H,37,43)/t24-,30-,31+,32-/m1/s1
• InChIKey: YEEHGZSCBVFJOO-QKQNNOQQSA-N
• XLogP: 3.24
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.16
LogP ≤ 5	3.24
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-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide (CID 11692992) is (3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)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(C#CCNC(=O)c3ccccc3)c2)[C@H]1C(=O)NCCCN(C)c1ccc(Cl)cc1.

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

The InChIKey is YEEHGZSCBVFJOO-QKQNNOQQSA-N. The full InChI is InChI=1S/C34H39ClN4O5/c1-24(41)31-30(23-40)44-39(32(31)34(43)37-19-8-20-38(2)29-16-14-28(35)15-17-29)22-26-10-6-9-25(21-26)11-7-18-36-33(42)27-12-4-3-5-13-27/h3-6,9-10,12-17,21,24,30-32,40-41H,8,18-20,22-23H2,1-2H3,(H,36,42)(H,37,43)/t24-,30-,31+,32-/m1/s1.

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

(3R,4S,5S)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide has a molecular weight of 619.16 g/mol, XLogP of 3.24, 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-(3-benzamidoprop-1-ynyl)phenyl]methyl]-N-[3-(4-chloro-N-methylanilino)propyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11692992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).