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

C71H135N15O12 — CID 167561259

IUPAC1-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
SMILESCCCCCCNC(=O)CC(NC(=O)CC(CC(=O)C(CC(=O)CC(CC)C(=O)NCCCN(C(C)C)C(C)C)CC(=O)NCCCN(C(C)C)C(C)C)C(=O)NCCCCCC)C(=O)NC(CC(=O)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN
InChIInChI=1S/C71H135N15O12/c1-13-17-20-22-29-76-65(92)49-61(71(98)84-60(70(97)82-38-36-75-34-27-73)48-59(88)43-56(68(95)79-28-19-15-3)46-64(91)78-37-35-74-33-26-72)83-66(93)47-57(69(96)80-30-23-21-18-14-2)44-62(89)55(45-63(90)77-31-24-39-85(50(5)6)51(7)8)42-58(87)41-54(16-4)67(94)81-32-25-40-86(52(9)10)53(11)12/h50-57,60-61,74-75H,13-49,72-73H2,1-12H3,(H,76,92)(H,77,90)(H,78,91)(H,79,95)(H,80,96)(H,81,94)(H,82,97)(H,83,93)(H,84,98)
InChIKeyBCNHXPYBZCBPOY-UHFFFAOYSA-N
MW1390.95 g/mol
LogP2.94
Rot. Bonds62

About 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

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 (PubChem CID 167561259) has the molecular formula C71H135N15O12 and a molecular weight of 1390.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167561259
Molecular FormulaC71H135N15O12
Molecular Weight1390.95 g/mol
Exact Mass1390.04
IUPAC Name1-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
SMILESCCCCCCNC(=O)CC(NC(=O)CC(CC(=O)C(CC(=O)CC(CC)C(=O)NCCCN(C(C)C)C(C)C)CC(=O)NCCCN(C(C)C)C(C)C)C(=O)NCCCCCC)C(=O)NC(CC(=O)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN
InChIInChI=1S/C71H135N15O12/c1-13-17-20-22-29-76-65(92)49-61(71(98)84-60(70(97)82-38-36-75-34-27-73)48-59(88)43-56(68(95)79-28-19-15-3)46-64(91)78-37-35-74-33-26-72)83-66(93)47-57(69(96)80-30-23-21-18-14-2)44-62(89)55(45-63(90)77-31-24-39-85(50(5)6)51(7)8)42-58(87)41-54(16-4)67(94)81-32-25-40-86(52(9)10)53(11)12/h50-57,60-61,74-75H,13-49,72-73H2,1-12H3,(H,76,92)(H,77,90)(H,78,91)(H,79,95)(H,80,96)(H,81,94)(H,82,97)(H,83,93)(H,84,98)
InChIKeyBCNHXPYBZCBPOY-UHFFFAOYSA-N
XLogP2.94
TPSA395.69 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds62
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.95
LogP ≤ 52.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 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
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
[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
[12-[2-(2-aminoethylamino)ethylamino]-6-[2-(2-aminoethylamino)ethylcarbamoyl]-10-(butylcarbamoyl)-4,8,12-trioxododecan-3-yl] octanoate
CID 167696178
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,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
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
2-[2-[2-[2-[2-(2-methylbutanoylamino)ethylamino]ethylamino]ethylamino]-2-oxoethyl]tetradecanoic acid
CID 20576070
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCNC(=O)CC(NC(=O)CC(CC(=O)C(CC(=O)CC(CC)C(=O)NCCCN(C(C)C)C(C)C)CC(=O)NCCCN(C(C)C)C(C)C)C(=O)NCCCCCC)C(=O)NC(CC(=O)CC(CC(=O)NCCNCCN)C(=O)NCCCC)C(=O)NCCNCCN.
What is the InChIKey of 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?
The InChIKey is BCNHXPYBZCBPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H135N15O12/c1-13-17-20-22-29-76-65(92)49-61(71(98)84-60(70(97)82-38-36-75-34-27-73)48-59(88)43-56(68(95)79-28-19-15-3)46-64(91)78-37-35-74-33-26-72)83-66(93)47-57(69(96)80-30-23-21-18-14-2)44-62(89)55(45-63(90)77-31-24-39-85(50(5)6)51(7)8)42-58(87)41-54(16-4)67(94)81-32-25-40-86(52(9)10)53(11)12/h50-57,60-61,74-75H,13-49,72-73H2,1-12H3,(H,76,92)(H,77,90)(H,78,91)(H,79,95)(H,80,96)(H,81,94)(H,82,97)(H,83,93)(H,84,98).
What are the key properties of 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?
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 has a molecular weight of 1390.95 g/mol, XLogP of 2.94, 62 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167561259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).