2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide

C35H64N6O6S — CID 159109336

IUPAC2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
SMILESCN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCCSC1CC(=O)N(CCCCC(=O)NCNC(C)(C)C)C1=O
InChIInChI=1S/C35H64N6O6S/c1-34(2,3)28(42)23-26(32(46)39(9)21-20-38(7)8)40(10)30(44)18-13-11-12-16-22-48-27-24-31(45)41(33(27)47)19-15-14-17-29(43)36-25-37-35(4,5)6/h26-27,37H,11-25H2,1-10H3,(H,36,43)
InChIKeyUZGIDOALSJSEIX-UHFFFAOYSA-N
MW697.00 g/mol
LogP3.28
Rot. Bonds22

About 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide

2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide (PubChem CID 159109336) has the molecular formula C35H64N6O6S and a molecular weight of 697.00 g/mol. Its IUPAC name is 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide.

Molecular Properties

Compound Name2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
PubChem CID159109336
Molecular FormulaC35H64N6O6S
Molecular Weight697.00 g/mol
Exact Mass696.46
IUPAC Name2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
SMILESCN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCCSC1CC(=O)N(CCCCC(=O)NCNC(C)(C)C)C1=O
InChIInChI=1S/C35H64N6O6S/c1-34(2,3)28(42)23-26(32(46)39(9)21-20-38(7)8)40(10)30(44)18-13-11-12-16-22-48-27-24-31(45)41(33(27)47)19-15-14-17-29(43)36-25-37-35(4,5)6/h26-27,37H,11-25H2,1-10H3,(H,36,43)
InChIKeyUZGIDOALSJSEIX-UHFFFAOYSA-N
XLogP3.28
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.00
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
CID 159118750
2-[[2-[1-[2-[(tert-butylamino)methylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
CID 163923493
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide
CID 161042799
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-[1-[[2-[[2-methoxy-3-(2-methylpropylamino)propyl]amino]-2-oxoethyl]amino]-2-methylpropyl]-N-methylhexanamide
CID 145169258
N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
CID 134331982

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide?
The IUPAC name of 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide (CID 159109336) is 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide.
What is the SMILES notation for 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide?
The canonical SMILES for 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide is CN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCCSC1CC(=O)N(CCCCC(=O)NCNC(C)(C)C)C1=O.
What is the InChIKey of 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide?
The InChIKey is UZGIDOALSJSEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N6O6S/c1-34(2,3)28(42)23-26(32(46)39(9)21-20-38(7)8)40(10)30(44)18-13-11-12-16-22-48-27-24-31(45)41(33(27)47)19-15-14-17-29(43)36-25-37-35(4,5)6/h26-27,37H,11-25H2,1-10H3,(H,36,43).
What are the key properties of 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide?
2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide has a molecular weight of 697.00 g/mol, XLogP of 3.28, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide is sourced from PubChem (CID 159109336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).