N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide

C46H68Cl2N8O10 — CID 88984681

IUPACN-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide
SMILESCCOCCOCCNC(=O)CC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)NCCOCCOCCOCCNC(=O)NCc1ccc(COc2nccc(N)n2)cc1
InChIInChI=1S/C46H68Cl2N8O10/c1-2-61-26-27-62-23-20-50-43(58)32-40(55-42(57)5-3-4-35-10-12-38(13-11-35)39(14-17-47)15-18-48)44(59)51-21-24-63-28-30-65-31-29-64-25-22-52-45(60)54-33-36-6-8-37(9-7-36)34-66-46-53-19-16-41(49)56-46/h6-13,16,19,39-40H,2-5,14-15,17-18,20-34H2,1H3,(H,50,58)(H,51,59)(H,55,57)(H2,49,53,56)(H2,52,54,60)
InChIKeyWHCQSIUDDMCPGP-UHFFFAOYSA-N
MW964.00 g/mol
LogP4.01
Rot. Bonds37

About N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide

N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide (PubChem CID 88984681) has the molecular formula C46H68Cl2N8O10 and a molecular weight of 964.00 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide
PubChem CID88984681
Molecular FormulaC46H68Cl2N8O10
Molecular Weight964.00 g/mol
Exact Mass962.44
IUPAC NameN-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide
SMILESCCOCCOCCNC(=O)CC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)NCCOCCOCCOCCNC(=O)NCc1ccc(COc2nccc(N)n2)cc1
InChIInChI=1S/C46H68Cl2N8O10/c1-2-61-26-27-62-23-20-50-43(58)32-40(55-42(57)5-3-4-35-10-12-38(13-11-35)39(14-17-47)15-18-48)44(59)51-21-24-63-28-30-65-31-29-64-25-22-52-45(60)54-33-36-6-8-37(9-7-36)34-66-46-53-19-16-41(49)56-46/h6-13,16,19,39-40H,2-5,14-15,17-18,20-34H2,1H3,(H,50,58)(H,51,59)(H,55,57)(H2,49,53,56)(H2,52,54,60)
InChIKeyWHCQSIUDDMCPGP-UHFFFAOYSA-N
XLogP4.01
TPSA235.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.00
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide with MolForge

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Related Compounds

4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane
CID 144803976
2-amino-N-[2-[2-[2-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethyl]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide;4-[[4-(2-ethoxyethoxymethyl)phenyl]methoxy]-7H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 157312105
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
2-[(4-butylphenyl)methoxy]pyrimidin-4-amine
CID 142608819
4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide
CID 89147243
N-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfanylpyrimidin-5-yl)hexanamide
CID 169274198
N-[2-[2-[2-[2-[3-(butan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methoxyphenyl)butanamide
CID 171843476
N-[2-(2-chloroethoxy)ethyl]-4-phenylbutanamide
CID 113271747
potassium N-[2-[2-[2-[2-[3-(butan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methoxyphenyl)butanamide
CID 171843475
4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-hydroxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]butanamide
CID 70243026
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide?
The IUPAC name of N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide (CID 88984681) is N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide?
The canonical SMILES for N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide is CCOCCOCCNC(=O)CC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)NCCOCCOCCOCCNC(=O)NCc1ccc(COc2nccc(N)n2)cc1.
What is the InChIKey of N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide?
The InChIKey is WHCQSIUDDMCPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68Cl2N8O10/c1-2-61-26-27-62-23-20-50-43(58)32-40(55-42(57)5-3-4-35-10-12-38(13-11-35)39(14-17-47)15-18-48)44(59)51-21-24-63-28-30-65-31-29-64-25-22-52-45(60)54-33-36-6-8-37(9-7-36)34-66-46-53-19-16-41(49)56-46/h6-13,16,19,39-40H,2-5,14-15,17-18,20-34H2,1H3,(H,50,58)(H,51,59)(H,55,57)(H2,49,53,56)(H2,52,54,60).
What are the key properties of N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide?
N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide has a molecular weight of 964.00 g/mol, XLogP of 4.01, 37 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide is sourced from PubChem (CID 88984681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).