(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide

C27H39N3O6S — CID 125046360

About (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide

(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 125046360) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
• PubChem CID: 125046360
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCCOC(C)C)cc1
• InChI: InChI=1S/C27H39N3O6S/c1-21(2)36-17-9-16-28-27(32)22(3)30(19-24-12-14-25(35-4)15-13-24)26(31)20-29(37(5,33)34)18-23-10-7-6-8-11-23/h6-8,10-15,21-22H,9,16-20H2,1-5H3,(H,28,32)/t22-/m1/s1
• InChIKey: GFIYBBAHJQTCRA-JOCHJYFZSA-N
• XLogP: 2.81
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

The IUPAC name of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide (CID 125046360) is (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCCCOC(C)C)cc1.

What is the InChIKey of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

The InChIKey is GFIYBBAHJQTCRA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-21(2)36-17-9-16-28-27(32)22(3)30(19-24-12-14-25(35-4)15-13-24)26(31)20-29(37(5,33)34)18-23-10-7-6-8-11-23/h6-8,10-15,21-22H,9,16-20H2,1-5H3,(H,28,32)/t22-/m1/s1.

What are the key properties of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide?

(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 533.69 g/mol, XLogP of 2.81, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 125046360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).