4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide

C46H66N14O6 — CID 126700926

About 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide

4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide (PubChem CID 126700926) has the molecular formula C46H66N14O6 and a molecular weight of 911.13 g/mol. Its IUPAC name is 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide.

Molecular Properties

• Compound Name: 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide
• PubChem CID: 126700926
• Molecular Formula: C46H66N14O6
• Molecular Weight: 911.13 g/mol
• Exact Mass: 910.53
• IUPAC Name: 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide
• SMILES: CCCCc1nc2c(NNC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(CC(C)C)C(=O)C(CO)NC(=O)CCCCN=[N+]=[N-])C(C)C)nc3ccccc3c2n1Cc1ccccc1
• InChI: InChI=1S/C46H66N14O6/c1-6-7-21-36-55-39-40(60(36)26-30-16-9-8-10-17-30)31-18-11-12-19-33(31)53-42(39)57-58-44(65)34(20-15-23-50-46(47)48)54-45(66)38(29(4)5)56-43(64)32(25-28(2)3)41(63)35(27-61)52-37(62)22-13-14-24-51-59-49/h8-12,16-19,28-29,32,34-35,38,61H,6-7,13-15,20-27H2,1-5H3,(H,52,62)(H,53,57)(H,54,66)(H,56,64)(H,58,65)(H4,47,48,50)
• InChIKey: YRLGLELWRVWLHP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 309.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.13
LogP ≤ 5	4.29
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide?

The IUPAC name of 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide (CID 126700926) is 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide.

What is the SMILES notation for 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide?

The canonical SMILES for 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide is CCCCc1nc2c(NNC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(CC(C)C)C(=O)C(CO)NC(=O)CCCCN=[N+]=[N-])C(C)C)nc3ccccc3c2n1Cc1ccccc1.

What is the InChIKey of 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide?

The InChIKey is YRLGLELWRVWLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N14O6/c1-6-7-21-36-55-39-40(60(36)26-30-16-9-8-10-17-30)31-18-11-12-19-33(31)53-42(39)57-58-44(65)34(20-15-23-50-46(47)48)54-45(66)38(29(4)5)56-43(64)32(25-28(2)3)41(63)35(27-61)52-37(62)22-13-14-24-51-59-49/h8-12,16-19,28-29,32,34-35,38,61H,6-7,13-15,20-27H2,1-5H3,(H,52,62)(H,53,57)(H,54,66)(H,56,64)(H,58,65)(H4,47,48,50).

What are the key properties of 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide?

4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide has a molecular weight of 911.13 g/mol, XLogP of 4.29, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-azidopentanoylamino)-N-[1-[[1-[2-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)hydrazinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-hydroxy-2-(2-methylpropyl)-3-oxopentanamide is sourced from PubChem (CID 126700926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).