(2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide

C30H48N4O7 — CID 58502908

About (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide

(2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide (PubChem CID 58502908) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide
• PubChem CID: 58502908
• Molecular Formula: C30H48N4O7
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.35
• IUPAC Name: (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide
• SMILES: CNCCOCCOCC(=O)NCCCC[C@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)C[C@H](Cc1ccc(C)cc1)C(N)=O
• InChI: InChI=1S/C30H48N4O7/c1-21-7-9-23(10-8-21)16-25(30(32)39)18-27(36)24(19-28(31)37)17-26(35)22(2)6-4-5-11-34-29(38)20-41-15-14-40-13-12-33-3/h7-10,22,24-25,33H,4-6,11-20H2,1-3H3,(H2,31,37)(H2,32,39)(H,34,38)/t22-,24-,25-/m0/s1
• InChIKey: GUWODJUFYINVDS-HVCNVCAESA-N
• XLogP: 1.22
• TPSA: 179.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide?

The IUPAC name of (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide (CID 58502908) is (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide.

What is the SMILES notation for (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide?

The canonical SMILES for (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide is CNCCOCCOCC(=O)NCCCC[C@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)C[C@H](Cc1ccc(C)cc1)C(N)=O.

What is the InChIKey of (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide?

The InChIKey is GUWODJUFYINVDS-HVCNVCAESA-N. The full InChI is InChI=1S/C30H48N4O7/c1-21-7-9-23(10-8-21)16-25(30(32)39)18-27(36)24(19-28(31)37)17-26(35)22(2)6-4-5-11-34-29(38)20-41-15-14-40-13-12-33-3/h7-10,22,24-25,33H,4-6,11-20H2,1-3H3,(H2,31,37)(H2,32,39)(H,34,38)/t22-,24-,25-/m0/s1.

What are the key properties of (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide?

(2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide has a molecular weight of 576.74 g/mol, XLogP of 1.22, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[(3S)-3-methyl-7-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-2-oxoheptyl]-2-[(4-methylphenyl)methyl]-4-oxoheptanediamide is sourced from PubChem (CID 58502908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).