5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C53H70N14O13S2 — CID 166933564

IUPAC5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)CNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C53H70N14O13S2/c1-4-5-10-39-64-42-44(35-8-6-7-9-36(35)62-45(42)54)67(39)31-53(2,3)30-59-52(76)80-25-26-81-82-29-38(50(74)75)61-41(69)17-19-77-21-23-79-24-22-78-20-18-56-40(68)16-15-37(49(72)73)63-47(70)32-11-13-33(14-12-32)57-27-34-28-58-46-43(60-34)48(71)66-51(55)65-46/h6-9,11-14,28,37-38,57H,4-5,10,15-27,29-31H2,1-3H3,(H2,54,62)(H,56,68)(H,59,76)(H,61,69)(H,63,70)(H,72,73)(H,74,75)(H3,55,58,65,66,71)/t37?,38-/m0/s1
InChIKeyDRTUIWBVXOFHGQ-OALPUDEUSA-N
MW1175.36 g/mol
LogP3.65
Rot. Bonds36

About 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 166933564) has the molecular formula C53H70N14O13S2 and a molecular weight of 1175.36 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID166933564
Molecular FormulaC53H70N14O13S2
Molecular Weight1175.36 g/mol
Exact Mass1174.47
IUPAC Name5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)CNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C53H70N14O13S2/c1-4-5-10-39-64-42-44(35-8-6-7-9-36(35)62-45(42)54)67(39)31-53(2,3)30-59-52(76)80-25-26-81-82-29-38(50(74)75)61-41(69)17-19-77-21-23-79-24-22-78-20-18-56-40(68)16-15-37(49(72)73)63-47(70)32-11-13-33(14-12-32)57-27-34-28-58-46-43(60-34)48(71)66-51(55)65-46/h6-9,11-14,28,37-38,57H,4-5,10,15-27,29-31H2,1-3H3,(H2,54,62)(H,56,68)(H,59,76)(H,61,69)(H,63,70)(H,72,73)(H,74,75)(H3,55,58,65,66,71)/t37?,38-/m0/s1
InChIKeyDRTUIWBVXOFHGQ-OALPUDEUSA-N
XLogP3.65
TPSA394.23 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.36
LogP ≤ 53.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]amino]-3-oxopropoxy]propylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 169015821
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
CID 164577531
bis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
CID 158660100
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 136948071
5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 136930541
5-[3-[2-[2-[3-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[2-[methyl-(1,1,3-triamino-3-oxoprop-1-en-2-yl)amino]propylamino]benzoyl]amino]-5-oxopentanoic acid
CID 168988090
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 146656743
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 135899527
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 135991535
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid
CID 135978054

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 166933564) is 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)CNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is DRTUIWBVXOFHGQ-OALPUDEUSA-N. The full InChI is InChI=1S/C53H70N14O13S2/c1-4-5-10-39-64-42-44(35-8-6-7-9-36(35)62-45(42)54)67(39)31-53(2,3)30-59-52(76)80-25-26-81-82-29-38(50(74)75)61-41(69)17-19-77-21-23-79-24-22-78-20-18-56-40(68)16-15-37(49(72)73)63-47(70)32-11-13-33(14-12-32)57-27-34-28-58-46-43(60-34)48(71)66-51(55)65-46/h6-9,11-14,28,37-38,57H,4-5,10,15-27,29-31H2,1-3H3,(H2,54,62)(H,56,68)(H,59,76)(H,61,69)(H,63,70)(H,72,73)(H,74,75)(H3,55,58,65,66,71)/t37?,38-/m0/s1.
What are the key properties of 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1175.36 g/mol, XLogP of 3.65, 36 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[3-[[(1R)-2-[2-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166933564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).