2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

C69H92N18O6 — CID 146397896

IUPAC2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(C=O)NC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)NC(=O)C(N)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C69H92N18O6/c1-4-7-28-53-82-59-62(45-22-10-13-25-49(45)78-65(59)71)85(53)40-19-16-37-74-56(89)34-31-44(43-88)77-69(93)52(33-36-58(91)76-39-18-21-42-87-55(30-9-6-3)84-61-64(87)47-24-12-15-27-51(47)80-67(61)73)81-68(92)48(70)32-35-57(90)75-38-17-20-41-86-54(29-8-5-2)83-60-63(86)46-23-11-14-26-50(46)79-66(60)72/h10-15,22-27,43-44,48,52H,4-9,16-21,28-42,70H2,1-3H3,(H2,71,78)(H2,72,79)(H2,73,80)(H,74,89)(H,75,90)(H,76,91)(H,77,93)(H,81,92)
InChIKeyGXMIRZHIXRENRR-UHFFFAOYSA-N
MW1269.61 g/mol
LogP8.08
Rot. Bonds38

About 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide (PubChem CID 146397896) has the molecular formula C69H92N18O6 and a molecular weight of 1269.61 g/mol. Its IUPAC name is 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
PubChem CID146397896
Molecular FormulaC69H92N18O6
Molecular Weight1269.61 g/mol
Exact Mass1268.74
IUPAC Name2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(C=O)NC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)NC(=O)C(N)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C69H92N18O6/c1-4-7-28-53-82-59-62(45-22-10-13-25-49(45)78-65(59)71)85(53)40-19-16-37-74-56(89)34-31-44(43-88)77-69(93)52(33-36-58(91)76-39-18-21-42-87-55(30-9-6-3)84-61-64(87)47-24-12-15-27-51(47)80-67(61)73)81-68(92)48(70)32-35-57(90)75-38-17-20-41-86-54(29-8-5-2)83-60-63(86)46-23-11-14-26-50(46)79-66(60)72/h10-15,22-27,43-44,48,52H,4-9,16-21,28-42,70H2,1-3H3,(H2,71,78)(H2,72,79)(H2,73,80)(H,74,89)(H,75,90)(H,76,91)(H,77,93)(H,81,92)
InChIKeyGXMIRZHIXRENRR-UHFFFAOYSA-N
XLogP8.08
TPSA358.78 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.61
LogP ≤ 58.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide?
The IUPAC name of 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide (CID 146397896) is 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide.
What is the SMILES notation for 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide?
The canonical SMILES for 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(C=O)NC(=O)C(CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21)NC(=O)C(N)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21.
What is the InChIKey of 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide?
The InChIKey is GXMIRZHIXRENRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H92N18O6/c1-4-7-28-53-82-59-62(45-22-10-13-25-49(45)78-65(59)71)85(53)40-19-16-37-74-56(89)34-31-44(43-88)77-69(93)52(33-36-58(91)76-39-18-21-42-87-55(30-9-6-3)84-61-64(87)47-24-12-15-27-51(47)80-67(61)73)81-68(92)48(70)32-35-57(90)75-38-17-20-41-86-54(29-8-5-2)83-60-63(86)46-23-11-14-26-50(46)79-66(60)72/h10-15,22-27,43-44,48,52H,4-9,16-21,28-42,70H2,1-3H3,(H2,71,78)(H2,72,79)(H2,73,80)(H,74,89)(H,75,90)(H,76,91)(H,77,93)(H,81,92).
What are the key properties of 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide?
2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide has a molecular weight of 1269.61 g/mol, XLogP of 8.08, 38 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide is sourced from PubChem (CID 146397896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).