4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide

C37H50ClN7O9 — CID 70451371

IUPAC4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
SMILESCOCCN1CC(=O)N(CCCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCc2ccc(Cl)cc2)CC(=O)N(C)C(C(N)=O)CCC1=O
InChIInChI=1S/C37H50ClN7O9/c1-41-29(37(40)51)10-12-32(46)44(17-18-52-2)22-34(48)42(15-4-3-14-39)23-36(50)45(20-27-7-11-30-31(19-27)54-25-53-30)24-35(49)43(21-33(41)47)16-13-26-5-8-28(38)9-6-26/h5-9,11,19,29H,3-4,10,12-18,20-25,39H2,1-2H3,(H2,40,51)
InChIKeyOPKRVXOTPUFIJD-UHFFFAOYSA-N
MW772.30 g/mol
LogP0.62
Rot. Bonds13

About 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide

4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide (PubChem CID 70451371) has the molecular formula C37H50ClN7O9 and a molecular weight of 772.30 g/mol. Its IUPAC name is 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide.

Molecular Properties

Compound Name4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
PubChem CID70451371
Molecular FormulaC37H50ClN7O9
Molecular Weight772.30 g/mol
Exact Mass771.34
IUPAC Name4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
SMILESCOCCN1CC(=O)N(CCCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCc2ccc(Cl)cc2)CC(=O)N(C)C(C(N)=O)CCC1=O
InChIInChI=1S/C37H50ClN7O9/c1-41-29(37(40)51)10-12-32(46)44(17-18-52-2)22-34(48)42(15-4-3-14-39)23-36(50)45(20-27-7-11-30-31(19-27)54-25-53-30)24-35(49)43(21-33(41)47)16-13-26-5-8-28(38)9-6-26/h5-9,11,19,29H,3-4,10,12-18,20-25,39H2,1-2H3,(H2,40,51)
InChIKeyOPKRVXOTPUFIJD-UHFFFAOYSA-N
XLogP0.62
TPSA198.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide with MolForge

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Related Compounds

1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
(4S)-11-(1,3-benzodioxol-5-ylmethyl)-14,17-dicyclopentyl-20-[2-(2,4-dichlorophenyl)ethyl]-23-(2-methoxyethylamino)-6,9,12,15,18-pentaoxo-8-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-5,8,11,14,17,20,22,24,25-nonazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4-carboxamide
CID 132521796
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 46228486
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 91955498
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71746155

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
The IUPAC name of 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide (CID 70451371) is 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide.
What is the SMILES notation for 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
The canonical SMILES for 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide is COCCN1CC(=O)N(CCCCN)CC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)N(CCc2ccc(Cl)cc2)CC(=O)N(C)C(C(N)=O)CCC1=O.
What is the InChIKey of 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
The InChIKey is OPKRVXOTPUFIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50ClN7O9/c1-41-29(37(40)51)10-12-32(46)44(17-18-52-2)22-34(48)42(15-4-3-14-39)23-36(50)45(20-27-7-11-30-31(19-27)54-25-53-30)24-35(49)43(21-33(41)47)16-13-26-5-8-28(38)9-6-26/h5-9,11,19,29H,3-4,10,12-18,20-25,39H2,1-2H3,(H2,40,51).
What are the key properties of 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide has a molecular weight of 772.30 g/mol, XLogP of 0.62, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-7-(1,3-benzodioxol-5-ylmethyl)-10-[2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-13-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide is sourced from PubChem (CID 70451371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).