7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid

C24H34N4O7 — CID 167470955

IUPAC7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1c(C=O)cccc1NCC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C24H34N4O7/c1-25-23(34)19(11-8-14-29)28(2)24(35)22-17(16-30)9-7-10-18(22)27-15-20(31)26-13-6-4-3-5-12-21(32)33/h7,9-10,14,16,19,27H,3-6,8,11-13,15H2,1-2H3,(H,25,34)(H,26,31)(H,32,33)
InChIKeyKEEDWKSWTBPWRF-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.23
Rot. Bonds17

About 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid

7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid (PubChem CID 167470955) has the molecular formula C24H34N4O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
PubChem CID167470955
Molecular FormulaC24H34N4O7
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1c(C=O)cccc1NCC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C24H34N4O7/c1-25-23(34)19(11-8-14-29)28(2)24(35)22-17(16-30)9-7-10-18(22)27-15-20(31)26-13-6-4-3-5-12-21(32)33/h7,9-10,14,16,19,27H,3-6,8,11-13,15H2,1-2H3,(H,25,34)(H,26,31)(H,32,33)
InChIKeyKEEDWKSWTBPWRF-UHFFFAOYSA-N
XLogP1.23
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid
CID 155719125
N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-(12-oxododecylamino)benzamide;methanol
CID 155749242
3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
CID 166831877
2-[(2-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
2-(7-aminoheptylamino)-6-formyl-N-methyl-N'-(5-oxopentoxy)benzohydrazide
CID 163266159
2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 170749250
N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-6-(6-oxohexoxy)benzamide
CID 164592353
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-(4-oxopiperidin-1-yl)benzamide
CID 167151611
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
N-pentyl-2-(2-propan-2-ylanilino)acetamide
CID 109006037

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid (CID 167470955) is 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid is CNC(=O)C(CCC=O)N(C)C(=O)c1c(C=O)cccc1NCC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid?
The InChIKey is KEEDWKSWTBPWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7/c1-25-23(34)19(11-8-14-29)28(2)24(35)22-17(16-30)9-7-10-18(22)27-15-20(31)26-13-6-4-3-5-12-21(32)33/h7,9-10,14,16,19,27H,3-6,8,11-13,15H2,1-2H3,(H,25,34)(H,26,31)(H,32,33).
What are the key properties of 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid?
7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid has a molecular weight of 490.56 g/mol, XLogP of 1.23, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid is sourced from PubChem (CID 167470955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).