2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide

C58H114N12O8 — CID 167704638

IUPAC2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide
SMILESCCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)N(C)CCN(C)CCN(C)CCN(C)C)C(=O)NCCCC)C(=O)N(C)CCN(C)CCN(C)CCN(C)C
InChIInChI=1S/C58H114N12O8/c1-15-19-22-24-27-59-53(73)46-51(62-54(74)44-47(18-4)56(76)61-28-25-23-20-16-2)52(72)43-49(58(78)70(14)40-38-68(12)36-34-66(10)32-30-64(7)8)42-50(71)41-48(57(77)60-26-21-17-3)45-55(75)69(13)39-37-67(11)35-33-65(9)31-29-63(5)6/h47-49,51H,15-46H2,1-14H3,(H,59,73)(H,60,77)(H,61,76)(H,62,74)
InChIKeyIBBTVCKZMCBTGA-UHFFFAOYSA-N
MW1107.63 g/mol
LogP3.29
Rot. Bonds49

About 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide

2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide (PubChem CID 167704638) has the molecular formula C58H114N12O8 and a molecular weight of 1107.63 g/mol. Its IUPAC name is 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide.

Molecular Properties

Compound Name2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide
PubChem CID167704638
Molecular FormulaC58H114N12O8
Molecular Weight1107.63 g/mol
Exact Mass1106.89
IUPAC Name2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide
SMILESCCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)N(C)CCN(C)CCN(C)CCN(C)C)C(=O)NCCCC)C(=O)N(C)CCN(C)CCN(C)CCN(C)C
InChIInChI=1S/C58H114N12O8/c1-15-19-22-24-27-59-53(73)46-51(62-54(74)44-47(18-4)56(76)61-28-25-23-20-16-2)52(72)43-49(58(78)70(14)40-38-68(12)36-34-66(10)32-30-64(7)8)42-50(71)41-48(57(77)60-26-21-17-3)45-55(75)69(13)39-37-67(11)35-33-65(9)31-29-63(5)6/h47-49,51H,15-46H2,1-14H3,(H,59,73)(H,60,77)(H,61,76)(H,62,74)
InChIKeyIBBTVCKZMCBTGA-UHFFFAOYSA-N
XLogP3.29
TPSA210.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.63
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide with MolForge

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Related Compounds

1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide
CID 167550294
1-N,6-N-bis[2-[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-4,8-dioxodecane-1,2,6,10-tetracarboxamide
CID 167550295
2-N,13-N-dibutyl-9-[2-(butylamino)-2-oxoethyl]-1-N,6-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide
CID 167701707
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
CID 167673707
1-N-[1-[[1,8-bis[2-(2-aminoethylamino)ethylamino]-6-(butylcarbamoyl)-1,4,8-trioxooctan-2-yl]amino]-4-(hexylamino)-1,4-dioxobutan-2-yl]-9-N-[3-[di(propan-2-yl)amino]propyl]-5-[2-[3-[di(propan-2-yl)amino]propylamino]-2-oxoethyl]-2-N-hexyl-4,7-dioxoundecane-1,2,9-tricarboxamide
CID 167561259
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
CID 167627524
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
2-N-[6-[[6-(butylcarbamoyl)-1,8-bis[2-[2-(dimethylamino)ethyl-methylamino]ethylamino]-1,4,8-trioxooctan-2-yl]carbamoyl]-1-(3-methylbutylamino)-8-(4-methylpentylamino)-1,4,8-trioxooctan-2-yl]-1-N,6-N-bis[2-(2-methoxyethoxy)ethyl]-4-oxoheptane-1,2,6-tricarboxamide
CID 167593722
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide
CID 167561779
[3-amino-2-[2-[2-[[6-(butylcarbamoyl)-8-[2-[2-[[2-[4-(diethylamino)butanoyloxy]-1-formamidoethyl]amino]ethylamino]ethylamino]-2-[[4-(hexylamino)-2-[3-(hexylcarbamoyl)pentanoylamino]-4-oxobutanoyl]amino]-4,8-dioxooctanoyl]amino]ethylamino]ethylamino]-3-oxopropyl] 4-(diethylamino)butanoate
CID 167675318
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
CID 167688301
[12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate
CID 167696178

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?
The IUPAC name of 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide (CID 167704638) is 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide.
What is the SMILES notation for 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?
The canonical SMILES for 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide is CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)N(C)CCN(C)CCN(C)CCN(C)C)C(=O)NCCCC)C(=O)N(C)CCN(C)CCN(C)CCN(C)C.
What is the InChIKey of 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?
The InChIKey is IBBTVCKZMCBTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N12O8/c1-15-19-22-24-27-59-53(73)46-51(62-54(74)44-47(18-4)56(76)61-28-25-23-20-16-2)52(72)43-49(58(78)70(14)40-38-68(12)36-34-66(10)32-30-64(7)8)42-50(71)41-48(57(77)60-26-21-17-3)45-55(75)69(13)39-37-67(11)35-33-65(9)31-29-63(5)6/h47-49,51H,15-46H2,1-14H3,(H,59,73)(H,60,77)(H,61,76)(H,62,74).
What are the key properties of 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?
2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide has a molecular weight of 1107.63 g/mol, XLogP of 3.29, 49 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-1-N,6-N-bis[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl]-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide is sourced from PubChem (CID 167704638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).