benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine

C82H150N12O11 — CID 167590240

IUPACbenzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine
SMILESCCCCN(C)CCN(C)C.CCCCNC(=O)C(C)CC(=O)OCc1ccccc1.CCCCNC(=O)C(CC(=O)CC(CC(=O)C(CC(=O)CC(CC)C(=O)NCCC1CCCCC1)CC(=O)NCCC1CCCCC1)C(=O)NCCCN(C)CCN(C)C)CC(=O)NCCCN(C)CCN(C)C
InChIInChI=1S/C57H105N9O8.C16H23NO3.C9H22N2/c1-9-11-26-60-57(74)49(43-54(71)58-27-18-31-65(7)35-33-63(3)4)40-51(68)39-48(56(73)61-28-19-32-66(8)36-34-64(5)6)41-52(69)47(42-53(70)59-29-24-44-20-14-12-15-21-44)38-50(67)37-46(10-2)55(72)62-30-25-45-22-16-13-17-23-45;1-3-4-10-17-16(19)13(2)11-15(18)20-12-14-8-6-5-7-9-14;1-5-6-7-11(4)9-8-10(2)3/h44-49H,9-43H2,1-8H3,(H,58,71)(H,59,70)(H,60,74)(H,61,73)(H,62,72);5-9,13H,3-4,10-12H2,1-2H3,(H,17,19);5-9H2,1-4H3
InChIKeyIIJFJLSSHWCOOM-UHFFFAOYSA-N
MW1480.17 g/mol
LogP9.34
Rot. Bonds56

About benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine

benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 167590240) has the molecular formula C82H150N12O11 and a molecular weight of 1480.17 g/mol. Its IUPAC name is benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Namebenzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine
PubChem CID167590240
Molecular FormulaC82H150N12O11
Molecular Weight1480.17 g/mol
Exact Mass1479.15
IUPAC Namebenzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine
SMILESCCCCN(C)CCN(C)C.CCCCNC(=O)C(C)CC(=O)OCc1ccccc1.CCCCNC(=O)C(CC(=O)CC(CC(=O)C(CC(=O)CC(CC)C(=O)NCCC1CCCCC1)CC(=O)NCCC1CCCCC1)C(=O)NCCCN(C)CCN(C)C)CC(=O)NCCCN(C)CCN(C)C
InChIInChI=1S/C57H105N9O8.C16H23NO3.C9H22N2/c1-9-11-26-60-57(74)49(43-54(71)58-27-18-31-65(7)35-33-63(3)4)40-51(68)39-48(56(73)61-28-19-32-66(8)36-34-64(5)6)41-52(69)47(42-53(70)59-29-24-44-20-14-12-15-21-44)38-50(67)37-46(10-2)55(72)62-30-25-45-22-16-13-17-23-45;1-3-4-10-17-16(19)13(2)11-15(18)20-12-14-8-6-5-7-9-14;1-5-6-7-11(4)9-8-10(2)3/h44-49H,9-43H2,1-8H3,(H,58,71)(H,59,70)(H,60,74)(H,61,73)(H,62,72);5-9,13H,3-4,10-12H2,1-2H3,(H,17,19);5-9H2,1-4H3
InChIKeyIIJFJLSSHWCOOM-UHFFFAOYSA-N
XLogP9.34
TPSA271.55 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds56
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001480.17
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine with MolForge

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Related Compounds

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benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine (CID 167590240) is benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine is CCCCN(C)CCN(C)C.CCCCNC(=O)C(C)CC(=O)OCc1ccccc1.CCCCNC(=O)C(CC(=O)CC(CC(=O)C(CC(=O)CC(CC)C(=O)NCCC1CCCCC1)CC(=O)NCCC1CCCCC1)C(=O)NCCCN(C)CCN(C)C)CC(=O)NCCCN(C)CCN(C)C.
What is the InChIKey of benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is IIJFJLSSHWCOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H105N9O8.C16H23NO3.C9H22N2/c1-9-11-26-60-57(74)49(43-54(71)58-27-18-31-65(7)35-33-63(3)4)40-51(68)39-48(56(73)61-28-19-32-66(8)36-34-64(5)6)41-52(69)47(42-53(70)59-29-24-44-20-14-12-15-21-44)38-50(67)37-46(10-2)55(72)62-30-25-45-22-16-13-17-23-45;1-3-4-10-17-16(19)13(2)11-15(18)20-12-14-8-6-5-7-9-14;1-5-6-7-11(4)9-8-10(2)3/h44-49H,9-43H2,1-8H3,(H,58,71)(H,59,70)(H,60,74)(H,61,73)(H,62,72);5-9,13H,3-4,10-12H2,1-2H3,(H,17,19);5-9H2,1-4H3.
What are the key properties of benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine?
benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 1480.17 g/mol, XLogP of 9.34, 56 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(butylamino)-3-methyl-4-oxobutanoate;2-N-butyl-13-N-(2-cyclohexylethyl)-9-[2-(2-cyclohexylethylamino)-2-oxoethyl]-1-N,6-N-bis[3-[2-(dimethylamino)ethyl-methylamino]propyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide;N'-butyl-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 167590240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).