2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

C30H61N7O4 — CID 170598016

IUPAC2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
SMILESCCCCC(CC(C)=O)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC
InChIInChI=1S/C30H61N7O4/c1-7-8-15-24(22-23(2)38)35-29(40)26(17-10-13-20-32-4)37-30(41)27(18-11-14-21-33-5)36-28(39)25(34-6)16-9-12-19-31-3/h24-27,31-34H,7-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,41)
InChIKeyFSZOBUDITRWDQJ-UHFFFAOYSA-N
MW583.86 g/mol
LogP1.37
Rot. Bonds27

About 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 170598016) has the molecular formula C30H61N7O4 and a molecular weight of 583.86 g/mol. Its IUPAC name is 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound Name2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
PubChem CID170598016
Molecular FormulaC30H61N7O4
Molecular Weight583.86 g/mol
Exact Mass583.48
IUPAC Name2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
SMILESCCCCC(CC(C)=O)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC
InChIInChI=1S/C30H61N7O4/c1-7-8-15-24(22-23(2)38)35-29(40)26(17-10-13-20-32-4)37-30(41)27(18-11-14-21-33-5)36-28(39)25(34-6)16-9-12-19-31-3/h24-27,31-34H,7-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,41)
InChIKeyFSZOBUDITRWDQJ-UHFFFAOYSA-N
XLogP1.37
TPSA152.49 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 51.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide with MolForge

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Related Compounds

4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine
CID 170598036
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
The IUPAC name of 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (CID 170598016) is 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is CCCCC(CC(C)=O)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC(=O)C(CCCCNC)NC.
What is the InChIKey of 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
The InChIKey is FSZOBUDITRWDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N7O4/c1-7-8-15-24(22-23(2)38)35-29(40)26(17-10-13-20-32-4)37-30(41)27(18-11-14-21-33-5)36-28(39)25(34-6)16-9-12-19-31-3/h24-27,31-34H,7-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,41).
What are the key properties of 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 583.86 g/mol, XLogP of 1.37, 27 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 170598016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).