[2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate

C32H63N9O7 — CID 91195394

About [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate

[2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate (PubChem CID 91195394) has the molecular formula C32H63N9O7 and a molecular weight of 685.91 g/mol. Its IUPAC name is [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate.

Molecular Properties

• Compound Name: [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate
• PubChem CID: 91195394
• Molecular Formula: C32H63N9O7
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.49
• IUPAC Name: [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate
• SMILES: CCCCC(N)C(=O)OCC(=O)NC(CC(C)C)C(=O)NC(CCCNCNC)C(=O)NC(CCCCN)C(=O)NC(C=O)CCCN
• InChI: InChI=1S/C32H63N9O7/c1-5-6-12-24(35)32(47)48-20-28(43)39-27(18-22(2)3)31(46)41-26(14-10-17-37-21-36-4)30(45)40-25(13-7-8-15-33)29(44)38-23(19-42)11-9-16-34/h19,22-27,36-37H,5-18,20-21,33-35H2,1-4H3,(H,38,44)(H,39,43)(H,40,45)(H,41,46)
• InChIKey: PWAHHRVFMTZKMI-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 261.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate?

The IUPAC name of [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate (CID 91195394) is [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate.

What is the SMILES notation for [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate?

The canonical SMILES for [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate is CCCCC(N)C(=O)OCC(=O)NC(CC(C)C)C(=O)NC(CCCNCNC)C(=O)NC(CCCCN)C(=O)NC(C=O)CCCN.

What is the InChIKey of [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate?

The InChIKey is PWAHHRVFMTZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N9O7/c1-5-6-12-24(35)32(47)48-20-28(43)39-27(18-22(2)3)31(46)41-26(14-10-17-37-21-36-4)30(45)40-25(13-7-8-15-33)29(44)38-23(19-42)11-9-16-34/h19,22-27,36-37H,5-18,20-21,33-35H2,1-4H3,(H,38,44)(H,39,43)(H,40,45)(H,41,46).

What are the key properties of [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate?

[2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate has a molecular weight of 685.91 g/mol, XLogP of -1.35, 29 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[[1-[[6-amino-1-[(5-amino-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-5-(methylaminomethylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-aminohexanoate is sourced from PubChem (CID 91195394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).