N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide

C46H66F6N6O4 — CID 143577817

IUPACN'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCCCCCCCC(=O)N(Cc1cccc(C(F)(F)F)c1)CC1CCCN1C)C(C)(C)C
InChIInChI=1S/C46H66F6N6O4/c1-44(2,3)42(54-39(59)28-53-4)43(62)58-25-15-21-38(58)32-57(30-34-17-13-19-36(27-34)46(50,51)52)41(61)23-11-9-7-6-8-10-22-40(60)56(31-37-20-14-24-55(37)5)29-33-16-12-18-35(26-33)45(47,48)49/h12-13,16-19,26-27,37-38,42,53H,6-11,14-15,20-25,28-32H2,1-5H3,(H,54,59)
InChIKeyIKMOCCLYQQLMAF-UHFFFAOYSA-N
MW881.06 g/mol
LogP8.04
Rot. Bonds21

About N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide

N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide (PubChem CID 143577817) has the molecular formula C46H66F6N6O4 and a molecular weight of 881.06 g/mol. Its IUPAC name is N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide.

Molecular Properties

Compound NameN'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide
PubChem CID143577817
Molecular FormulaC46H66F6N6O4
Molecular Weight881.06 g/mol
Exact Mass880.50
IUPAC NameN'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCCCCCCCC(=O)N(Cc1cccc(C(F)(F)F)c1)CC1CCCN1C)C(C)(C)C
InChIInChI=1S/C46H66F6N6O4/c1-44(2,3)42(54-39(59)28-53-4)43(62)58-25-15-21-38(58)32-57(30-34-17-13-19-36(27-34)46(50,51)52)41(61)23-11-9-7-6-8-10-22-40(60)56(31-37-20-14-24-55(37)5)29-33-16-12-18-35(26-33)45(47,48)49/h12-13,16-19,26-27,37-38,42,53H,6-11,14-15,20-25,28-32H2,1-5H3,(H,54,59)
InChIKeyIKMOCCLYQQLMAF-UHFFFAOYSA-N
XLogP8.04
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
The IUPAC name of N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide (CID 143577817) is N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide.
What is the SMILES notation for N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
The canonical SMILES for N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide is CNCC(=O)NC(C(=O)N1CCCC1CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCCCCCCCC(=O)N(Cc1cccc(C(F)(F)F)c1)CC1CCCN1C)C(C)(C)C.
What is the InChIKey of N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
The InChIKey is IKMOCCLYQQLMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66F6N6O4/c1-44(2,3)42(54-39(59)28-53-4)43(62)58-25-15-21-38(58)32-57(30-34-17-13-19-36(27-34)46(50,51)52)41(61)23-11-9-7-6-8-10-22-40(60)56(31-37-20-14-24-55(37)5)29-33-16-12-18-35(26-33)45(47,48)49/h12-13,16-19,26-27,37-38,42,53H,6-11,14-15,20-25,28-32H2,1-5H3,(H,54,59).
What are the key properties of N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide?
N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide has a molecular weight of 881.06 g/mol, XLogP of 8.04, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide is sourced from PubChem (CID 143577817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).