[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate

C37H71N5O6 — CID 178056342

About [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate

[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate (PubChem CID 178056342) has the molecular formula C37H71N5O6 and a molecular weight of 682.00 g/mol. Its IUPAC name is [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate.

Molecular Properties

• Compound Name: [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
• PubChem CID: 178056342
• Molecular Formula: C37H71N5O6
• Molecular Weight: 682.00 g/mol
• Exact Mass: 681.54
• IUPAC Name: [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
• SMILES: CCCCCCC(CCCC)C(=O)OCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)NCCCCOC(=O)C(CCC)CCCCC
• InChI: InChI=1S/C37H71N5O6/c1-5-9-12-15-23-31(21-11-7-3)36(46)47-28-18-13-16-24-33(43)42-32(25-27-41-37(38)39)34(44)40-26-17-19-29-48-35(45)30(20-8-4)22-14-10-6-2/h30-32H,5-29H2,1-4H3,(H,40,44)(H,42,43)(H4,38,39,41)/t30?,31?,32-/m0/s1
• InChIKey: AVLOHQZHKZDYJB-PDZHLSQESA-N
• XLogP: 6.45
• TPSA: 175.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?

The IUPAC name of [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate (CID 178056342) is [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate.

What is the SMILES notation for [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?

The canonical SMILES for [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)NCCCCOC(=O)C(CCC)CCCCC.

What is the InChIKey of [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?

The InChIKey is AVLOHQZHKZDYJB-PDZHLSQESA-N. The full InChI is InChI=1S/C37H71N5O6/c1-5-9-12-15-23-31(21-11-7-3)36(46)47-28-18-13-16-24-33(43)42-32(25-27-41-37(38)39)34(44)40-26-17-19-29-48-35(45)30(20-8-4)22-14-10-6-2/h30-32H,5-29H2,1-4H3,(H,40,44)(H,42,43)(H4,38,39,41)/t30?,31?,32-/m0/s1.

What are the key properties of [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate?

[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate has a molecular weight of 682.00 g/mol, XLogP of 6.45, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate is sourced from PubChem (CID 178056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).