1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide

C36H69F3N6O5S — CID 143357122

IUPAC1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide
SMILESC=CCNC=O.CC.CCC.CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCC(F)(F)F)C(C)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H48F3N5O4S.C4H7NO.C3H8.C2H6/c1-17(36)18(12-10-14-27(28,29)30)31-22(37)19-13-11-15-35(19)23(38)21(26(5,6)7)33-24(39)32-20(25(2,3)4)16-34(8)40-9;1-2-3-5-4-6;1-3-2;1-2/h18-21H,10-16H2,1-9H3,(H,31,37)(H2,32,33,39);2,4H,1,3H2,(H,5,6);3H2,1-2H3;1-2H3
InChIKeyPOJGNMVEZZSLDL-UHFFFAOYSA-N
MW755.05 g/mol
LogP6.48
Rot. Bonds15

About 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide

1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide (PubChem CID 143357122) has the molecular formula C36H69F3N6O5S and a molecular weight of 755.05 g/mol. Its IUPAC name is 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide.

Molecular Properties

Compound Name1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide
PubChem CID143357122
Molecular FormulaC36H69F3N6O5S
Molecular Weight755.05 g/mol
Exact Mass754.50
IUPAC Name1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide
SMILESC=CCNC=O.CC.CCC.CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCC(F)(F)F)C(C)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H48F3N5O4S.C4H7NO.C3H8.C2H6/c1-17(36)18(12-10-14-27(28,29)30)31-22(37)19-13-11-15-35(19)23(38)21(26(5,6)7)33-24(39)32-20(25(2,3)4)16-34(8)40-9;1-2-3-5-4-6;1-3-2;1-2/h18-21H,10-16H2,1-9H3,(H,31,37)(H2,32,33,39);2,4H,1,3H2,(H,5,6);3H2,1-2H3;1-2H3
InChIKeyPOJGNMVEZZSLDL-UHFFFAOYSA-N
XLogP6.48
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.05
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide?
The IUPAC name of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide (CID 143357122) is 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide.
What is the SMILES notation for 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide?
The canonical SMILES for 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide is C=CCNC=O.CC.CCC.CSN(C)CC(NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCC(F)(F)F)C(C)=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide?
The InChIKey is POJGNMVEZZSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F3N5O4S.C4H7NO.C3H8.C2H6/c1-17(36)18(12-10-14-27(28,29)30)31-22(37)19-13-11-15-35(19)23(38)21(26(5,6)7)33-24(39)32-20(25(2,3)4)16-34(8)40-9;1-2-3-5-4-6;1-3-2;1-2/h18-21H,10-16H2,1-9H3,(H,31,37)(H2,32,33,39);2,4H,1,3H2,(H,5,6);3H2,1-2H3;1-2H3.
What are the key properties of 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide?
1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide has a molecular weight of 755.05 g/mol, XLogP of 6.48, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(7,7,7-trifluoro-2-oxoheptan-3-yl)pyrrolidine-2-carboxamide;ethane;propane;N-prop-2-enylformamide is sourced from PubChem (CID 143357122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).