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

C47H89N9O8 — CID 167701707

IUPAC2-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
SMILESCCCCNC(=O)CC(CC(=O)CC(CC)C(=O)NCCCC)C(=O)CC(CC(=O)CC(CC(=O)NCCN(C)CCN(C)C)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)C
InChIInChI=1S/C47H89N9O8/c1-11-15-18-48-43(60)34-37(30-40(57)29-36(14-4)45(62)50-19-16-12-2)42(59)33-38(46(63)52-22-24-56(10)28-26-54(7)8)31-41(58)32-39(47(64)51-20-17-13-3)35-44(61)49-21-23-55(9)27-25-53(5)6/h36-39H,11-35H2,1-10H3,(H,48,60)(H,49,61)(H,50,62)(H,51,64)(H,52,63)
InChIKeyQUDYWNXPBRDGAK-UHFFFAOYSA-N
MW908.28 g/mol
LogP2.27
Rot. Bonds40

About 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

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 (PubChem CID 167701707) has the molecular formula C47H89N9O8 and a molecular weight of 908.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167701707
Molecular FormulaC47H89N9O8
Molecular Weight908.28 g/mol
Exact Mass907.68
IUPAC Name2-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
SMILESCCCCNC(=O)CC(CC(=O)CC(CC)C(=O)NCCCC)C(=O)CC(CC(=O)CC(CC(=O)NCCN(C)CCN(C)C)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)C
InChIInChI=1S/C47H89N9O8/c1-11-15-18-48-43(60)34-37(30-40(57)29-36(14-4)45(62)50-19-16-12-2)42(59)33-38(46(63)52-22-24-56(10)28-26-54(7)8)31-41(58)32-39(47(64)51-20-17-13-3)35-44(61)49-21-23-55(9)27-25-53(5)6/h36-39H,11-35H2,1-10H3,(H,48,60)(H,49,61)(H,50,62)(H,51,64)(H,52,63)
InChIKeyQUDYWNXPBRDGAK-UHFFFAOYSA-N
XLogP2.27
TPSA209.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.28
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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
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
7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide
CID 167565622
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
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-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide
CID 167685526
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
N-[2-(dimethylamino)ethyl]-2-ethyl-4-oxohexanamide;ethane
CID 154679925
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
CID 167657944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)CC(CC(=O)CC(CC)C(=O)NCCCC)C(=O)CC(CC(=O)CC(CC(=O)NCCN(C)CCN(C)C)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)C.
What is the InChIKey of 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?
The InChIKey is QUDYWNXPBRDGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89N9O8/c1-11-15-18-48-43(60)34-37(30-40(57)29-36(14-4)45(62)50-19-16-12-2)42(59)33-38(46(63)52-22-24-56(10)28-26-54(7)8)31-41(58)32-39(47(64)51-20-17-13-3)35-44(61)49-21-23-55(9)27-25-53(5)6/h36-39H,11-35H2,1-10H3,(H,48,60)(H,49,61)(H,50,62)(H,51,64)(H,52,63).
What are the key properties of 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?
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 has a molecular weight of 908.28 g/mol, XLogP of 2.27, 40 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167701707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).