6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide

C51H75N15O5 — CID 162089034

About 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide

6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide (PubChem CID 162089034) has the molecular formula C51H75N15O5 and a molecular weight of 978.26 g/mol. Its IUPAC name is 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide
• PubChem CID: 162089034
• Molecular Formula: C51H75N15O5
• Molecular Weight: 978.26 g/mol
• Exact Mass: 977.61
• IUPAC Name: 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide
• SMILES: [H]/N=C(\N)CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CCCCN=[N+]=[N-])C(=O)N1CCCC1CC(=O)NNc1nc2ccccc2c2c1nc(CCCC)n2Cc1ccccc1
• InChI: InChI=1S/C51H75N15O5/c1-4-5-26-43-61-46-47(66(43)33-35-18-7-6-8-19-35)37-21-9-10-22-38(37)58-48(46)63-62-45(68)32-36-20-17-30-65(36)51(71)40(24-11-12-25-42(53)54)59-50(70)41(31-34(2)3)60-49(69)39(23-13-15-28-52)57-44(67)27-14-16-29-56-64-55/h6-10,18-19,21-22,34,36,39-41H,4-5,11-17,20,23-33,52H2,1-3H3,(H3,53,54)(H,57,67)(H,58,63)(H,59,70)(H,60,69)(H,62,68)
• InChIKey: ZDISZNALTQONFO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 304.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.26
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide?

The IUPAC name of 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide (CID 162089034) is 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide.

What is the SMILES notation for 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide?

The canonical SMILES for 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide is [H]/N=C(\N)CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CCCCN=[N+]=[N-])C(=O)N1CCCC1CC(=O)NNc1nc2ccccc2c2c1nc(CCCC)n2Cc1ccccc1.

What is the InChIKey of 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide?

The InChIKey is ZDISZNALTQONFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N15O5/c1-4-5-26-43-61-46-47(66(43)33-35-18-7-6-8-19-35)37-21-9-10-22-38(37)58-48(46)63-62-45(68)32-36-20-17-30-65(36)51(71)40(24-11-12-25-42(53)54)59-50(70)41(31-34(2)3)60-49(69)39(23-13-15-28-52)57-44(67)27-14-16-29-56-64-55/h6-10,18-19,21-22,34,36,39-41H,4-5,11-17,20,23-33,52H2,1-3H3,(H3,53,54)(H,57,67)(H,58,63)(H,59,70)(H,60,69)(H,62,68).

What are the key properties of 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide?

6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide has a molecular weight of 978.26 g/mol, XLogP of 6.41, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[1-[[7-amino-1-[2-[2-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-2-oxoethyl]pyrrolidin-1-yl]-7-imino-1-oxoheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(5-azidopentanoylamino)hexanamide is sourced from PubChem (CID 162089034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).