3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide

C31H53N3O7S — CID 167712395

IUPAC3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC
InChIInChI=1S/C31H53N3O7S/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4/h6-24H2,1-5H3
InChIKeyFFZLFESVGGTGJX-UHFFFAOYSA-N
MW611.85 g/mol
LogP3.52
Rot. Bonds27

About 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide

3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide (PubChem CID 167712395) has the molecular formula C31H53N3O7S and a molecular weight of 611.85 g/mol. Its IUPAC name is 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide.

Molecular Properties

Compound Name3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide
PubChem CID167712395
Molecular FormulaC31H53N3O7S
Molecular Weight611.85 g/mol
Exact Mass611.36
IUPAC Name3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC
InChIInChI=1S/C31H53N3O7S/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4/h6-24H2,1-5H3
InChIKeyFFZLFESVGGTGJX-UHFFFAOYSA-N
XLogP3.52
TPSA129.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.85
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-bis(2-hydroxyethyl)-3-methylsulfanylpropanamide
CID 61235441
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione
CID 167712394
1-(dipropylamino)pentan-2-one
CID 62041814
1-(methyldisulfanyl)pentan-3-one
CID 91237691
3-[acetyl(propyl)amino]-N,N-dipropylpropanamide
CID 113114998
1-[bis(2-ethoxyethyl)amino]pentan-2-one
CID 82952185
sodium 4-methylsulfanyl-2-oxobutan-1-olate
CID 87390153
1-methylsulfanyltridecan-3-one
CID 105091587
N-methyl-2-[4-oxohexyl(propyl)amino]acetamide
CID 106801369
3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide
CID 167572634
N,N-didecyl-8-[[10-(dioctylamino)-8-oxodecyl]-methylamino]octanamide
CID 170225403

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
The IUPAC name of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide (CID 167712395) is 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide.
What is the SMILES notation for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
The canonical SMILES for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide is CCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC.
What is the InChIKey of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
The InChIKey is FFZLFESVGGTGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O7S/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4/h6-24H2,1-5H3.
What are the key properties of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide?
3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide has a molecular weight of 611.85 g/mol, XLogP of 3.52, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide is sourced from PubChem (CID 167712395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).