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

C76H98N18O18 — CID 158660100

IUPACbis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
SMILESCC.CC.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCOCCOCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCOCCOCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/2C36H43N9O9.2C2H6/c2*37-36-44-31-30(34(50)45-36)42-26(22-41-31)21-40-25-10-8-24(9-11-25)33(49)43-28(35(51)52)13-12-27(46)7-4-15-38-29(47)14-17-53-19-20-54-18-16-39-32(48)23-5-2-1-3-6-23;2*1-2/h2*1-3,5-6,8-11,22,28,40H,4,7,12-21H2,(H,38,47)(H,39,48)(H,43,49)(H,51,52)(H3,37,41,44,45,50);2*1-2H3
InChIKeyICQLGNJVUYSEKS-UHFFFAOYSA-N
MW1551.73 g/mol
LogP4.43
Rot. Bonds46

About 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

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 (PubChem CID 158660100) has the molecular formula C76H98N18O18 and a molecular weight of 1551.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
PubChem CID158660100
Molecular FormulaC76H98N18O18
Molecular Weight1551.73 g/mol
Exact Mass1550.73
IUPAC Namebis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
SMILESCC.CC.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCOCCOCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCOCCOCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/2C36H43N9O9.2C2H6/c2*37-36-44-31-30(34(50)45-36)42-26(22-41-31)21-40-25-10-8-24(9-11-25)33(49)43-28(35(51)52)13-12-27(46)7-4-15-38-29(47)14-17-53-19-20-54-18-16-39-32(48)23-5-2-1-3-6-23;2*1-2/h2*1-3,5-6,8-11,22,28,40H,4,7,12-21H2,(H,38,47)(H,39,48)(H,43,49)(H,51,52)(H3,37,41,44,45,50);2*1-2H3
InChIKeyICQLGNJVUYSEKS-UHFFFAOYSA-N
XLogP4.43
TPSA539.42 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.73
LogP ≤ 54.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
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
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
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
CID 135967069
N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 144728169
(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-oxo-5-(2-sulfanylethylamino)pentanoic acid
CID 136727778
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-(3-sulfanylpropanoylamino)ethylamino]pentanoic acid
CID 155545708
2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 159569925

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCOCCOCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCOCCOCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is ICQLGNJVUYSEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H43N9O9.2C2H6/c2*37-36-44-31-30(34(50)45-36)42-26(22-41-31)21-40-25-10-8-24(9-11-25)33(49)43-28(35(51)52)13-12-27(46)7-4-15-38-29(47)14-17-53-19-20-54-18-16-39-32(48)23-5-2-1-3-6-23;2*1-2/h2*1-3,5-6,8-11,22,28,40H,4,7,12-21H2,(H,38,47)(H,39,48)(H,43,49)(H,51,52)(H3,37,41,44,45,50);2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1551.73 g/mol, XLogP of 4.43, 46 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158660100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).