N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

C37H45N3O6 — CID 58359122

About N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58359122) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 58359122
• Molecular Formula: C37H45N3O6
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.33
• IUPAC Name: N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(c2cccc(C)c2)C(=O)O1)C(C)C
• InChI: InChI=1S/C37H45N3O6/c1-24(2)35(38-26(4)41)33(43)22-29(19-27-13-7-5-8-14-27)21-32(42)31(20-28-15-9-6-10-16-28)39-36(44)34-23-40(37(45)46-34)30-17-11-12-25(3)18-30/h5-18,24,29,31-32,34-35,42H,19-23H2,1-4H3,(H,38,41)(H,39,44)/t29-,31-,32-,34?,35-/m0/s1
• InChIKey: CAERJLSJNWBIMV-WTEYCHEVSA-N
• XLogP: 4.78
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58359122) is N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is CC(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(c2cccc(C)c2)C(=O)O1)C(C)C.

What is the InChIKey of N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is CAERJLSJNWBIMV-WTEYCHEVSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-24(2)35(38-26(4)41)33(43)22-29(19-27-13-7-5-8-14-27)21-32(42)31(20-28-15-9-6-10-16-28)39-36(44)34-23-40(37(45)46-34)30-17-11-12-25(3)18-30/h5-18,24,29,31-32,34-35,42H,19-23H2,1-4H3,(H,38,41)(H,39,44)/t29-,31-,32-,34?,35-/m0/s1.

What are the key properties of N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 627.78 g/mol, XLogP of 4.78, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).