2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide

C122H125N23O10 — CID 146397735

About 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide

2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide (PubChem CID 146397735) has the molecular formula C122H125N23O10 and a molecular weight of 2073.49 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide
• PubChem CID: 146397735
• Molecular Formula: C122H125N23O10
• Molecular Weight: 2073.49 g/mol
• Exact Mass: 2072.00
• IUPAC Name: 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)Cc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(N)=O)cc1
• InChI: InChI=1S/C122H125N23O10/c1-4-7-38-102-139-109-112(88-29-15-20-34-93(88)132-115(109)123)143(102)70-77-47-41-74(42-48-77)63-85(146)55-56-97(131-107(149)61-62-108(150)142-73-82-26-11-10-24-80(82)53-54-81-25-12-23-37-101(81)142)119(152)137-100(65-84-69-128-92-33-19-14-28-87(84)92)122(155)136-98(58-60-106(148)130-67-76-45-51-79(52-46-76)72-145-104(40-9-6-3)141-111-114(145)90-31-17-22-36-95(90)134-117(111)125)120(153)138-99(64-83-68-127-91-32-18-13-27-86(83)91)121(154)135-96(118(126)151)57-59-105(147)129-66-75-43-49-78(50-44-75)71-144-103(39-8-5-2)140-110-113(144)89-30-16-21-35-94(89)133-116(110)124/h10-37,41-52,68-69,96-100,127-128H,4-9,38-40,55-67,70-73H2,1-3H3,(H2,123,132)(H2,124,133)(H2,125,134)(H2,126,151)(H,129,147)(H,130,148)(H,131,149)(H,135,154)(H,136,155)(H,137,152)(H,138,153)
• InChIKey: UOIRMSNMZVKJKB-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 485.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.49
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide?

The IUPAC name of 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide (CID 146397735) is 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)Cc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(N)=O)cc1.

What is the InChIKey of 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide?

The InChIKey is UOIRMSNMZVKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H125N23O10/c1-4-7-38-102-139-109-112(88-29-15-20-34-93(88)132-115(109)123)143(102)70-77-47-41-74(42-48-77)63-85(146)55-56-97(131-107(149)61-62-108(150)142-73-82-26-11-10-24-80(82)53-54-81-25-12-23-37-101(81)142)119(152)137-100(65-84-69-128-92-33-19-14-28-87(84)92)122(155)136-98(58-60-106(148)130-67-76-45-51-79(52-46-76)72-145-104(40-9-6-3)141-111-114(145)90-31-17-22-36-95(90)134-117(111)125)120(153)138-99(64-83-68-127-91-32-18-13-27-86(83)91)121(154)135-96(118(126)151)57-59-105(147)129-66-75-43-49-78(50-44-75)71-144-103(39-8-5-2)140-110-113(144)89-30-16-21-35-94(89)133-116(110)124/h10-37,41-52,68-69,96-100,127-128H,4-9,38-40,55-67,70-73H2,1-3H3,(H2,123,132)(H2,124,133)(H2,125,134)(H2,126,151)(H,129,147)(H,130,148)(H,131,149)(H,135,154)(H,136,155)(H,137,152)(H,138,153).

What are the key properties of 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide?

2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide has a molecular weight of 2073.49 g/mol, XLogP of 15.47, 47 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 146397735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).