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

C29H55N5O5S — CID 145169258

IUPAC6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-[1-[[2-[[2-methoxy-3-(2-methylpropylamino)propyl]amino]-2-oxoethyl]amino]-2-methylpropyl]-N-methylhexanamide
SMILESCCCCSC1CC(=O)N(CCCCCC(=O)N(C)C(NCC(=O)NCC(CNCC(C)C)OC)C(C)C)C1=O
InChIInChI=1S/C29H55N5O5S/c1-8-9-15-40-24-16-27(37)34(29(24)38)14-12-10-11-13-26(36)33(6)28(22(4)5)32-20-25(35)31-19-23(39-7)18-30-17-21(2)3/h21-24,28,30,32H,8-20H2,1-7H3,(H,31,35)
InChIKeyFBWREFAGGCDVMV-UHFFFAOYSA-N
MW585.86 g/mol
LogP2.61
Rot. Bonds22

About 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

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 (PubChem CID 145169258) has the molecular formula C29H55N5O5S and a molecular weight of 585.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-[1-[[2-[[2-methoxy-3-(2-methylpropylamino)propyl]amino]-2-oxoethyl]amino]-2-methylpropyl]-N-methylhexanamide
PubChem CID145169258
Molecular FormulaC29H55N5O5S
Molecular Weight585.86 g/mol
Exact Mass585.39
IUPAC Name6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-[1-[[2-[[2-methoxy-3-(2-methylpropylamino)propyl]amino]-2-oxoethyl]amino]-2-methylpropyl]-N-methylhexanamide
SMILESCCCCSC1CC(=O)N(CCCCCC(=O)N(C)C(NCC(=O)NCC(CNCC(C)C)OC)C(C)C)C1=O
InChIInChI=1S/C29H55N5O5S/c1-8-9-15-40-24-16-27(37)34(29(24)38)14-12-10-11-13-26(36)33(6)28(22(4)5)32-20-25(35)31-19-23(39-7)18-30-17-21(2)3/h21-24,28,30,32H,8-20H2,1-7H3,(H,31,35)
InChIKeyFBWREFAGGCDVMV-UHFFFAOYSA-N
XLogP2.61
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.86
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
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
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
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
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
CID 138721436
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCSC1CC(=O)N(CCCCCC(=O)N(C)C(NCC(=O)NCC(CNCC(C)C)OC)C(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is FBWREFAGGCDVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N5O5S/c1-8-9-15-40-24-16-27(37)34(29(24)38)14-12-10-11-13-26(36)33(6)28(22(4)5)32-20-25(35)31-19-23(39-7)18-30-17-21(2)3/h21-24,28,30,32H,8-20H2,1-7H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 585.86 g/mol, XLogP of 2.61, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145169258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).