N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide

C45H70N8O8S — CID 154972185

IUPACN-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCCCCCCCCCCCCNC(=O)CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(C)(C)Cn2c(COCC)nc3c(N)nc4ccccc4c32)C1=O
InChIInChI=1S/C45H70N8O8S/c1-5-7-8-9-10-11-12-13-14-17-22-47-39(56)31-62-35-29-40(57)52(44(35)58)24-20-37(54)48-23-26-61-28-27-60-25-21-38(55)51-45(3,4)32-53-36(30-59-6-2)50-41-42(53)33-18-15-16-19-34(33)49-43(41)46/h15-16,18-19,35H,5-14,17,20-32H2,1-4H3,(H2,46,49)(H,47,56)(H,48,54)(H,51,55)
InChIKeyDMJPQWWIFQDTBE-UHFFFAOYSA-N
MW883.17 g/mol
LogP5.43
Rot. Bonds32

About N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide

N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide (PubChem CID 154972185) has the molecular formula C45H70N8O8S and a molecular weight of 883.17 g/mol. Its IUPAC name is N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
PubChem CID154972185
Molecular FormulaC45H70N8O8S
Molecular Weight883.17 g/mol
Exact Mass882.50
IUPAC NameN-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCCCCCCCCCCCCNC(=O)CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(C)(C)Cn2c(COCC)nc3c(N)nc4ccccc4c32)C1=O
InChIInChI=1S/C45H70N8O8S/c1-5-7-8-9-10-11-12-13-14-17-22-47-39(56)31-62-35-29-40(57)52(44(35)58)24-20-37(54)48-23-26-61-28-27-60-25-21-38(55)51-45(3,4)32-53-36(30-59-6-2)50-41-42(53)33-18-15-16-19-34(33)49-43(41)46/h15-16,18-19,35H,5-14,17,20-32H2,1-4H3,(H2,46,49)(H,47,56)(H,48,54)(H,51,55)
InChIKeyDMJPQWWIFQDTBE-UHFFFAOYSA-N
XLogP5.43
TPSA209.10 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.17
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The IUPAC name of N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide (CID 154972185) is N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The canonical SMILES for N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide is CCCCCCCCCCCCNC(=O)CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NC(C)(C)Cn2c(COCC)nc3c(N)nc4ccccc4c32)C1=O.
What is the InChIKey of N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The InChIKey is DMJPQWWIFQDTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N8O8S/c1-5-7-8-9-10-11-12-13-14-17-22-47-39(56)31-62-35-29-40(57)52(44(35)58)24-20-37(54)48-23-26-61-28-27-60-25-21-38(55)51-45(3,4)32-53-36(30-59-6-2)50-41-42(53)33-18-15-16-19-34(33)49-43(41)46/h15-16,18-19,35H,5-14,17,20-32H2,1-4H3,(H2,46,49)(H,47,56)(H,48,54)(H,51,55).
What are the key properties of N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide has a molecular weight of 883.17 g/mol, XLogP of 5.43, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-[3-[2-(dodecylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 154972185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).