6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane

C29H69N3O3 — CID 158374198

IUPAC6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane
SMILESC.C.C.C.C.C.C.CCC(C)NC(=O)C(CC)CC(CC(C)N(C)C(C)=O)N1CCCCCC1=O
InChIInChI=1S/C22H41N3O3.7CH4/c1-7-16(3)23-22(28)19(8-2)15-20(14-17(4)24(6)18(5)26)25-13-11-9-10-12-21(25)27;;;;;;;/h16-17,19-20H,7-15H2,1-6H3,(H,23,28);7*1H4
InChIKeyGUZMMGXGPZMBQU-UHFFFAOYSA-N
MW507.89 g/mol
LogP7.80
Rot. Bonds10

About 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane

6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane (PubChem CID 158374198) has the molecular formula C29H69N3O3 and a molecular weight of 507.89 g/mol. Its IUPAC name is 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane.

Molecular Properties

Compound Name6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane
PubChem CID158374198
Molecular FormulaC29H69N3O3
Molecular Weight507.89 g/mol
Exact Mass507.53
IUPAC Name6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane
SMILESC.C.C.C.C.C.C.CCC(C)NC(=O)C(CC)CC(CC(C)N(C)C(C)=O)N1CCCCCC1=O
InChIInChI=1S/C22H41N3O3.7CH4/c1-7-16(3)23-22(28)19(8-2)15-20(14-17(4)24(6)18(5)26)25-13-11-9-10-12-21(25)27;;;;;;;/h16-17,19-20H,7-15H2,1-6H3,(H,23,28);7*1H4
InChIKeyGUZMMGXGPZMBQU-UHFFFAOYSA-N
XLogP7.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane?
The IUPAC name of 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane (CID 158374198) is 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane.
What is the SMILES notation for 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane?
The canonical SMILES for 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane is C.C.C.C.C.C.C.CCC(C)NC(=O)C(CC)CC(CC(C)N(C)C(C)=O)N1CCCCCC1=O.
What is the InChIKey of 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane?
The InChIKey is GUZMMGXGPZMBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O3.7CH4/c1-7-16(3)23-22(28)19(8-2)15-20(14-17(4)24(6)18(5)26)25-13-11-9-10-12-21(25)27;;;;;;;/h16-17,19-20H,7-15H2,1-6H3,(H,23,28);7*1H4.
What are the key properties of 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane?
6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane has a molecular weight of 507.89 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[acetyl(methyl)amino]-N-butan-2-yl-2-ethyl-4-(2-oxoazepan-1-yl)heptanamide;methane is sourced from PubChem (CID 158374198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).