N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide

C29H51N3O6 — CID 126587157

IUPACN-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
SMILESCCNC(CCC(=O)NC(CCC(=O)NC(CCC(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C29H51N3O6/c1-10-30-21(27(36)18(4)5)12-15-25(34)32-23(29(38)20(8)9)13-16-26(35)31-22(28(37)19(6)7)11-14-24(33)17(2)3/h17-23,30H,10-16H2,1-9H3,(H,31,35)(H,32,34)
InChIKeyIARGEVLPXNESCY-UHFFFAOYSA-N
MW537.74 g/mol
LogP3.18
Rot. Bonds20

About N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide

N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide (PubChem CID 126587157) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide.

Molecular Properties

Compound NameN-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
PubChem CID126587157
Molecular FormulaC29H51N3O6
Molecular Weight537.74 g/mol
Exact Mass537.38
IUPAC NameN-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
SMILESCCNC(CCC(=O)NC(CCC(=O)NC(CCC(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C29H51N3O6/c1-10-30-21(27(36)18(4)5)12-15-25(34)32-23(29(38)20(8)9)13-16-26(35)31-22(28(37)19(6)7)11-14-24(33)17(2)3/h17-23,30H,10-16H2,1-9H3,(H,31,35)(H,32,34)
InChIKeyIARGEVLPXNESCY-UHFFFAOYSA-N
XLogP3.18
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide with MolForge

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Related Compounds

N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
CID 137410427
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2S)-2-(ethylamino)-6-methyl-5-oxoheptanoic acid
CID 167006530
2-(ethylamino)-6-methyl-5-oxoheptanamide
CID 174355389
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
N-[1-[(3-hydroxy-2,8-dimethyl-7-oxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-6-methyl-5-oxo-4-(propan-2-ylamino)heptanamide
CID 166897401
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-4-[3-methyl-3-(methylamino)butoxy]pentanamide
CID 171621865
(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid
CID 118182775
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176616510
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
CID 159506357

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide?
The IUPAC name of N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide (CID 126587157) is N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide.
What is the SMILES notation for N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide?
The canonical SMILES for N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide is CCNC(CCC(=O)NC(CCC(=O)NC(CCC(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide?
The InChIKey is IARGEVLPXNESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O6/c1-10-30-21(27(36)18(4)5)12-15-25(34)32-23(29(38)20(8)9)13-16-26(35)31-22(28(37)19(6)7)11-14-24(33)17(2)3/h17-23,30H,10-16H2,1-9H3,(H,31,35)(H,32,34).
What are the key properties of N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide?
N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide has a molecular weight of 537.74 g/mol, XLogP of 3.18, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide is sourced from PubChem (CID 126587157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).