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

C67H125N13O16 — CID 167593722

IUPAC2-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
SMILESCCCCNC(=O)C(CC(=O)CC(NC(=O)C(CC(=O)CC(NC(=O)C(CC(=O)CC(C)C(=O)NCCOCCOC)CC(=O)NCCOCCOC)C(=O)NCCC(C)C)CC(=O)NCCCC(C)C)C(=O)NCCN(C)CCN(C)C)CC(=O)NCCN(C)CCN(C)C
InChIInChI=1S/C67H125N13O16/c1-15-16-20-71-63(88)51(43-60(85)69-23-27-79(11)31-29-77(7)8)40-55(82)46-58(67(92)73-24-28-80(12)32-30-78(9)10)76-65(90)53(44-59(84)68-21-17-18-48(2)3)42-56(83)47-57(66(91)72-22-19-49(4)5)75-64(89)52(45-61(86)70-25-33-95-37-35-93-13)41-54(81)39-50(6)62(87)74-26-34-96-38-36-94-14/h48-53,57-58H,15-47H2,1-14H3,(H,68,84)(H,69,85)(H,70,86)(H,71,88)(H,72,91)(H,73,92)(H,74,87)(H,75,89)(H,76,90)
InChIKeyUDNHAVAROKTPRK-UHFFFAOYSA-N
MW1368.81 g/mol
LogP0.07
Rot. Bonds60

About 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

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 (PubChem CID 167593722) has the molecular formula C67H125N13O16 and a molecular weight of 1368.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167593722
Molecular FormulaC67H125N13O16
Molecular Weight1368.81 g/mol
Exact Mass1367.94
IUPAC Name2-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
SMILESCCCCNC(=O)C(CC(=O)CC(NC(=O)C(CC(=O)CC(NC(=O)C(CC(=O)CC(C)C(=O)NCCOCCOC)CC(=O)NCCOCCOC)C(=O)NCCC(C)C)CC(=O)NCCCC(C)C)C(=O)NCCN(C)CCN(C)C)CC(=O)NCCN(C)CCN(C)C
InChIInChI=1S/C67H125N13O16/c1-15-16-20-71-63(88)51(43-60(85)69-23-27-79(11)31-29-77(7)8)40-55(82)46-58(67(92)73-24-28-80(12)32-30-78(9)10)76-65(90)53(44-59(84)68-21-17-18-48(2)3)42-56(83)47-57(66(91)72-22-19-49(4)5)75-64(89)52(45-61(86)70-25-33-95-37-35-93-13)41-54(81)39-50(6)62(87)74-26-34-96-38-36-94-14/h48-53,57-58H,15-47H2,1-14H3,(H,68,84)(H,69,85)(H,70,86)(H,71,88)(H,72,91)(H,73,92)(H,74,87)(H,75,89)(H,76,90)
InChIKeyUDNHAVAROKTPRK-UHFFFAOYSA-N
XLogP0.07
TPSA362.99 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds60
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.81
LogP ≤ 50.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
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
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
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]-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
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
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,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 59789572
3-methyl-N-[2-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 168959082
N-butyl-2-[2-(4-methylpentoxy)ethoxy]acetamide
CID 156795089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)C(CC(=O)CC(NC(=O)C(CC(=O)CC(NC(=O)C(CC(=O)CC(C)C(=O)NCCOCCOC)CC(=O)NCCOCCOC)C(=O)NCCC(C)C)CC(=O)NCCCC(C)C)C(=O)NCCN(C)CCN(C)C)CC(=O)NCCN(C)CCN(C)C.
What is the InChIKey of 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?
The InChIKey is UDNHAVAROKTPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H125N13O16/c1-15-16-20-71-63(88)51(43-60(85)69-23-27-79(11)31-29-77(7)8)40-55(82)46-58(67(92)73-24-28-80(12)32-30-78(9)10)76-65(90)53(44-59(84)68-21-17-18-48(2)3)42-56(83)47-57(66(91)72-22-19-49(4)5)75-64(89)52(45-61(86)70-25-33-95-37-35-93-13)41-54(81)39-50(6)62(87)74-26-34-96-38-36-94-14/h48-53,57-58H,15-47H2,1-14H3,(H,68,84)(H,69,85)(H,70,86)(H,71,88)(H,72,91)(H,73,92)(H,74,87)(H,75,89)(H,76,90).
What are the key properties of 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?
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 has a molecular weight of 1368.81 g/mol, XLogP of 0.07, 60 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167593722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).