N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide

C27H47N3O6S — CID 137410427

IUPACN-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
SMILESCC(C)C(=O)CCC(NC(=O)CCC(NC(=O)CCC(NS)C(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C27H47N3O6S/c1-15(2)22(31)12-9-19(25(34)16(3)4)28-23(32)13-10-20(26(35)17(5)6)29-24(33)14-11-21(30-37)27(36)18(7)8/h15-21,30,37H,9-14H2,1-8H3,(H,28,32)(H,29,33)
InChIKeyFGTUSNUFQJHLEG-UHFFFAOYSA-N
MW541.76 g/mol
LogP3.00
Rot. Bonds19

About N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide

N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide (PubChem CID 137410427) has the molecular formula C27H47N3O6S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide.

Molecular Properties

Compound NameN-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
PubChem CID137410427
Molecular FormulaC27H47N3O6S
Molecular Weight541.76 g/mol
Exact Mass541.32
IUPAC NameN-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
SMILESCC(C)C(=O)CCC(NC(=O)CCC(NC(=O)CCC(NS)C(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C27H47N3O6S/c1-15(2)22(31)12-9-19(25(34)16(3)4)28-23(32)13-10-20(26(35)17(5)6)29-24(33)14-11-21(30-37)27(36)18(7)8/h15-21,30,37H,9-14H2,1-8H3,(H,28,32)(H,29,33)
InChIKeyFGTUSNUFQJHLEG-UHFFFAOYSA-N
XLogP3.00
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-4-[3-methyl-3-(methylamino)butoxy]pentanamide
CID 171621865
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
4-hydroxy-2,8-dimethylnonane-3,7-dione
CID 58193316
(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
CID 159506357
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176616510
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
ethane;6-methyl-N-[2-(methylamino)ethyl]-2-[(6-methyl-5-oxoheptanoyl)amino]-5-oxoheptanamide
CID 171621342

Frequently Asked Questions

What is the IUPAC name of N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide?
The IUPAC name of N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide (CID 137410427) is N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide.
What is the SMILES notation for N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide?
The canonical SMILES for N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide is CC(C)C(=O)CCC(NC(=O)CCC(NC(=O)CCC(NS)C(=O)C(C)C)C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide?
The InChIKey is FGTUSNUFQJHLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O6S/c1-15(2)22(31)12-9-19(25(34)16(3)4)28-23(32)13-10-20(26(35)17(5)6)29-24(33)14-11-21(30-37)27(36)18(7)8/h15-21,30,37H,9-14H2,1-8H3,(H,28,32)(H,29,33).
What are the key properties of N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide?
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide has a molecular weight of 541.76 g/mol, XLogP of 3.00, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide is sourced from PubChem (CID 137410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).