N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one

C29H53N5O7 — CID 170597961

IUPACN-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
SMILESCNC(C)CCC(C)=O.CNC(CCC(C)=O)C(=O)NCCCCC(CC(C)=O)NC(=O)C(CCC(C)=O)NC=O
InChIInChI=1S/C22H38N4O6.C7H15NO/c1-15(28)8-10-19(23-4)21(31)24-12-6-5-7-18(13-17(3)30)26-22(32)20(25-14-27)11-9-16(2)29;1-6(8-3)4-5-7(2)9/h14,18-20,23H,5-13H2,1-4H3,(H,24,31)(H,25,27)(H,26,32);6,8H,4-5H2,1-3H3
InChIKeyBYHXQNPWUMIEDI-UHFFFAOYSA-N
MW583.77 g/mol
LogP1.14
Rot. Bonds23

About N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one

N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one (PubChem CID 170597961) has the molecular formula C29H53N5O7 and a molecular weight of 583.77 g/mol. Its IUPAC name is N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one.

Molecular Properties

Compound NameN-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
PubChem CID170597961
Molecular FormulaC29H53N5O7
Molecular Weight583.77 g/mol
Exact Mass583.39
IUPAC NameN-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
SMILESCNC(C)CCC(C)=O.CNC(CCC(C)=O)C(=O)NCCCCC(CC(C)=O)NC(=O)C(CCC(C)=O)NC=O
InChIInChI=1S/C22H38N4O6.C7H15NO/c1-15(28)8-10-19(23-4)21(31)24-12-6-5-7-18(13-17(3)30)26-22(32)20(25-14-27)11-9-16(2)29;1-6(8-3)4-5-7(2)9/h14,18-20,23H,5-13H2,1-4H3,(H,24,31)(H,25,27)(H,26,32);6,8H,4-5H2,1-3H3
InChIKeyBYHXQNPWUMIEDI-UHFFFAOYSA-N
XLogP1.14
TPSA179.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.77
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine
CID 170598036
ethane;formaldehyde;2-methyl-N-[5-[2-(methylamino)pentanoylamino]-7-oxoheptyl]-5-oxohexanamide
CID 170598079
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565
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
N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
CID 170391427
2-methyl-N-[4-[[2-[(2-methyl-5-oxohexanoyl)amino]-5-oxohexanoyl]amino]-6-oxohexyl]-5-oxohexanamide
CID 170391599
(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
3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
CID 170415685
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one?
The IUPAC name of N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one (CID 170597961) is N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one.
What is the SMILES notation for N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one?
The canonical SMILES for N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one is CNC(C)CCC(C)=O.CNC(CCC(C)=O)C(=O)NCCCCC(CC(C)=O)NC(=O)C(CCC(C)=O)NC=O.
What is the InChIKey of N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one?
The InChIKey is BYHXQNPWUMIEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O6.C7H15NO/c1-15(28)8-10-19(23-4)21(31)24-12-6-5-7-18(13-17(3)30)26-22(32)20(25-14-27)11-9-16(2)29;1-6(8-3)4-5-7(2)9/h14,18-20,23H,5-13H2,1-4H3,(H,24,31)(H,25,27)(H,26,32);6,8H,4-5H2,1-3H3.
What are the key properties of N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one?
N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one has a molecular weight of 583.77 g/mol, XLogP of 1.14, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one is sourced from PubChem (CID 170597961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).