N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide

C34H46N8O8S — CID 153321456

IUPACN'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide
SMILESCCOCc1nc2c(N(CCN(C)C(=O)CCCN3C(=O)C=CC3=O)C(=O)CCC(=O)NC)nc3ccccc3c2n1CC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C34H46N8O8S/c1-7-50-21-25-37-31-32(42(25)22-34(2,3)38-51(6,48)49)23-11-8-9-12-24(23)36-33(31)41(30(47)15-14-26(43)35-4)20-19-39(5)27(44)13-10-18-40-28(45)16-17-29(40)46/h8-9,11-12,16-17,38H,7,10,13-15,18-22H2,1-6H3,(H,35,43)
InChIKeyFUXLSOWPCKEQAH-UHFFFAOYSA-N
MW726.86 g/mol
LogP1.47
Rot. Bonds18

About N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide

N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide (PubChem CID 153321456) has the molecular formula C34H46N8O8S and a molecular weight of 726.86 g/mol. Its IUPAC name is N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide
PubChem CID153321456
Molecular FormulaC34H46N8O8S
Molecular Weight726.86 g/mol
Exact Mass726.32
IUPAC NameN'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide
SMILESCCOCc1nc2c(N(CCN(C)C(=O)CCCN3C(=O)C=CC3=O)C(=O)CCC(=O)NC)nc3ccccc3c2n1CC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C34H46N8O8S/c1-7-50-21-25-37-31-32(42(25)22-34(2,3)38-51(6,48)49)23-11-8-9-12-24(23)36-33(31)41(30(47)15-14-26(43)35-4)20-19-39(5)27(44)13-10-18-40-28(45)16-17-29(40)46/h8-9,11-12,16-17,38H,7,10,13-15,18-22H2,1-6H3,(H,35,43)
InChIKeyFUXLSOWPCKEQAH-UHFFFAOYSA-N
XLogP1.47
TPSA193.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide?
The IUPAC name of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide (CID 153321456) is N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide is CCOCc1nc2c(N(CCN(C)C(=O)CCCN3C(=O)C=CC3=O)C(=O)CCC(=O)NC)nc3ccccc3c2n1CC(C)(C)NS(C)(=O)=O.
What is the InChIKey of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide?
The InChIKey is FUXLSOWPCKEQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O8S/c1-7-50-21-25-37-31-32(42(25)22-34(2,3)38-51(6,48)49)23-11-8-9-12-24(23)36-33(31)41(30(47)15-14-26(43)35-4)20-19-39(5)27(44)13-10-18-40-28(45)16-17-29(40)46/h8-9,11-12,16-17,38H,7,10,13-15,18-22H2,1-6H3,(H,35,43).
What are the key properties of N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide?
N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide has a molecular weight of 726.86 g/mol, XLogP of 1.47, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-[2-(methanesulfonamido)-2-methylpropyl]imidazo[4,5-c]quinolin-4-yl]-N-methylbutanediamide is sourced from PubChem (CID 153321456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).