2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane

C41H83N7O3 — CID 178158614

IUPAC2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane
SMILESCC.CC.CCC.CCC.CCCCCC(C)CC.CCCN(CCN(CCC)CC(=O)NCc1cc(C)cc(C2=NNC=NN2)c1)CC(=O)O
InChIInChI=1S/C22H35N7O3.C9H20.2C3H8.2C2H6/c1-4-6-28(8-9-29(7-5-2)15-21(31)32)14-20(30)23-13-18-10-17(3)11-19(12-18)22-26-24-16-25-27-22;1-4-6-7-8-9(3)5-2;2*1-3-2;2*1-2/h10-12,16H,4-9,13-15H2,1-3H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32);9H,4-8H2,1-3H3;2*3H2,1-2H3;2*1-2H3
InChIKeySOTIFBKYIUWXJL-UHFFFAOYSA-N
MW722.16 g/mol
LogP9.42
Rot. Bonds19

About 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane

2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane (PubChem CID 178158614) has the molecular formula C41H83N7O3 and a molecular weight of 722.16 g/mol. Its IUPAC name is 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane.

Molecular Properties

Compound Name2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane
PubChem CID178158614
Molecular FormulaC41H83N7O3
Molecular Weight722.16 g/mol
Exact Mass721.66
IUPAC Name2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane
SMILESCC.CC.CCC.CCC.CCCCCC(C)CC.CCCN(CCN(CCC)CC(=O)NCc1cc(C)cc(C2=NNC=NN2)c1)CC(=O)O
InChIInChI=1S/C22H35N7O3.C9H20.2C3H8.2C2H6/c1-4-6-28(8-9-29(7-5-2)15-21(31)32)14-20(30)23-13-18-10-17(3)11-19(12-18)22-26-24-16-25-27-22;1-4-6-7-8-9(3)5-2;2*1-3-2;2*1-2/h10-12,16H,4-9,13-15H2,1-3H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32);9H,4-8H2,1-3H3;2*3H2,1-2H3;2*1-2H3
InChIKeySOTIFBKYIUWXJL-UHFFFAOYSA-N
XLogP9.42
TPSA121.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.16
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane with MolForge

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Related Compounds

2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane
CID 178158452
(5R)-7-[carboxymethyl-[2-[2-[carboxymethyl(propyl)amino]ethyl-[2-[[3-methyl-5-(N-methylidenecarbamimidoyl)phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]-5-methylheptanoic acid
CID 178158455
tert-butyl 2-[2-[[2-[[3-(6-methyl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-trimethylstannylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate
CID 178158474
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064153
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]acetic acid
CID 61006911
N-benzyl-2-[ethyl(propyl)amino]acetamide
CID 142231835
2-[propyl(undecyl)amino]acetic acid
CID 146831092
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid
CID 178158482

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane?
The IUPAC name of 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane (CID 178158614) is 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane.
What is the SMILES notation for 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane?
The canonical SMILES for 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane is CC.CC.CCC.CCC.CCCCCC(C)CC.CCCN(CCN(CCC)CC(=O)NCc1cc(C)cc(C2=NNC=NN2)c1)CC(=O)O.
What is the InChIKey of 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane?
The InChIKey is SOTIFBKYIUWXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O3.C9H20.2C3H8.2C2H6/c1-4-6-28(8-9-29(7-5-2)15-21(31)32)14-20(30)23-13-18-10-17(3)11-19(12-18)22-26-24-16-25-27-22;1-4-6-7-8-9(3)5-2;2*1-3-2;2*1-2/h10-12,16H,4-9,13-15H2,1-3H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32);9H,4-8H2,1-3H3;2*3H2,1-2H3;2*1-2H3.
What are the key properties of 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane?
2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane has a molecular weight of 722.16 g/mol, XLogP of 9.42, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane is sourced from PubChem (CID 178158614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).