N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide

C21H35N3O6 — CID 170415474

IUPACN-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
SMILESCNC(CCC(C)=O)C(=O)NC(CCC(=O)NC(CCC(C)=O)C(C)=O)CC(C)=O
InChIInChI=1S/C21H35N3O6/c1-13(25)6-9-18(16(4)28)24-20(29)11-8-17(12-15(3)27)23-21(30)19(22-5)10-7-14(2)26/h17-19,22H,6-12H2,1-5H3,(H,23,30)(H,24,29)
InChIKeyACZMBQXBYVJLHX-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.63
Rot. Bonds16

About N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide

N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide (PubChem CID 170415474) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide.

Molecular Properties

Compound NameN-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
PubChem CID170415474
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC NameN-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
SMILESCNC(CCC(C)=O)C(=O)NC(CCC(=O)NC(CCC(C)=O)C(C)=O)CC(C)=O
InChIInChI=1S/C21H35N3O6/c1-13(25)6-9-18(16(4)28)24-20(29)11-8-17(12-15(3)27)23-21(30)19(22-5)10-7-14(2)26/h17-19,22H,6-12H2,1-5H3,(H,23,30)(H,24,29)
InChIKeyACZMBQXBYVJLHX-UHFFFAOYSA-N
XLogP0.63
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide?
The IUPAC name of N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide (CID 170415474) is N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide.
What is the SMILES notation for N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide?
The canonical SMILES for N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide is CNC(CCC(C)=O)C(=O)NC(CCC(=O)NC(CCC(C)=O)C(C)=O)CC(C)=O.
What is the InChIKey of N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide?
The InChIKey is ACZMBQXBYVJLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-13(25)6-9-18(16(4)28)24-20(29)11-8-17(12-15(3)27)23-21(30)19(22-5)10-7-14(2)26/h17-19,22H,6-12H2,1-5H3,(H,23,30)(H,24,29).
What are the key properties of N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide?
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide has a molecular weight of 425.53 g/mol, XLogP of 0.63, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide is sourced from PubChem (CID 170415474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).