2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid

C30H58N6O6S — CID 18433984

About 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid

2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid (PubChem CID 18433984) has the molecular formula C30H58N6O6S and a molecular weight of 630.90 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
• PubChem CID: 18433984
• Molecular Formula: C30H58N6O6S
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.41
• IUPAC Name: 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
• SMILES: CCSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C30H58N6O6S/c1-8-43-14-12-22(30(41)42)33-27(38)24(16-19(4)5)35-29(40)25(17-20(6)7)36-28(39)23(15-18(2)3)34-26(37)21(32)11-9-10-13-31/h18-25H,8-17,31-32H2,1-7H3,(H,33,38)(H,34,37)(H,35,40)(H,36,39)(H,41,42)
• InChIKey: NBMQAKOUQIMHAA-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	7
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 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid (CID 18433984) is 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

The InChIKey is NBMQAKOUQIMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N6O6S/c1-8-43-14-12-22(30(41)42)33-27(38)24(16-19(4)5)35-29(40)25(17-20(6)7)36-28(39)23(15-18(2)3)34-26(37)21(32)11-9-10-13-31/h18-25H,8-17,31-32H2,1-7H3,(H,33,38)(H,34,37)(H,35,40)(H,36,39)(H,41,42).

What are the key properties of 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid?

2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 630.90 g/mol, XLogP of 1.75, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 18433984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).