N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide

C31H52N4O8 — CID 159512413

About N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide

N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide (PubChem CID 159512413) has the molecular formula C31H52N4O8 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
• PubChem CID: 159512413
• Molecular Formula: C31H52N4O8
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.38
• IUPAC Name: N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
• SMILES: CCCCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c1ccc(NCCC)cc1)C(N)=O
• InChI: InChI=1S/C31H52N4O8/c1-3-5-17-40-19-21-42-23-27(36)9-8-18-41-20-22-43-24-29(37)35-28(30(32)38)10-6-7-16-34-31(39)25-11-13-26(14-12-25)33-15-4-2/h11-14,28,33H,3-10,15-24H2,1-2H3,(H2,32,38)(H,34,39)(H,35,37)/t28-/m0/s1
• InChIKey: BIABBDYZOCDZJX-NDEPHWFRSA-N
• XLogP: 2.59
• TPSA: 167.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

The IUPAC name of N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide (CID 159512413) is N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide.

What is the SMILES notation for N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

The canonical SMILES for N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide is CCCCOCCOCC(=O)CCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c1ccc(NCCC)cc1)C(N)=O.

What is the InChIKey of N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

The InChIKey is BIABBDYZOCDZJX-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H52N4O8/c1-3-5-17-40-19-21-42-23-27(36)9-8-18-41-20-22-43-24-29(37)35-28(30(32)38)10-6-7-16-34-31(39)25-11-13-26(14-12-25)33-15-4-2/h11-14,28,33H,3-10,15-24H2,1-2H3,(H2,32,38)(H,34,39)(H,35,37)/t28-/m0/s1.

What are the key properties of N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide has a molecular weight of 608.78 g/mol, XLogP of 2.59, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide is sourced from PubChem (CID 159512413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).