cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane

C34H62F3N5O7 — CID 143355532

IUPACcyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
SMILESCC.CC(C)C.CC1CCN(C(=O)C(NC(=O)NCC(=O)OCC2CC2)C(C)(C)C)[C@@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O.CCC
InChIInChI=1S/C25H38F3N5O7.C4H10.C3H8.C2H6/c1-13-8-10-33(17(13)21(37)31-15(18(35)20(29)36)7-9-25(26,27)28)22(38)19(24(2,3)4)32-23(39)30-11-16(34)40-12-14-5-6-14;1-4(2)3;1-3-2;1-2/h13-15,17,19H,5-12H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,39);4H,1-3H3;3H2,1-2H3;1-2H3/t13?,15?,17-,19?;;;/m0.../s1
InChIKeyTWWNZLASSRSKMK-IIOGWNJASA-N
MW709.89 g/mol
LogP4.88
Rot. Bonds12

About cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane

cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane (PubChem CID 143355532) has the molecular formula C34H62F3N5O7 and a molecular weight of 709.89 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane.

Molecular Properties

Compound Namecyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
PubChem CID143355532
Molecular FormulaC34H62F3N5O7
Molecular Weight709.89 g/mol
Exact Mass709.46
IUPAC Namecyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
SMILESCC.CC(C)C.CC1CCN(C(=O)C(NC(=O)NCC(=O)OCC2CC2)C(C)(C)C)[C@@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O.CCC
InChIInChI=1S/C25H38F3N5O7.C4H10.C3H8.C2H6/c1-13-8-10-33(17(13)21(37)31-15(18(35)20(29)36)7-9-25(26,27)28)22(38)19(24(2,3)4)32-23(39)30-11-16(34)40-12-14-5-6-14;1-4(2)3;1-3-2;1-2/h13-15,17,19H,5-12H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,39);4H,1-3H3;3H2,1-2H3;1-2H3/t13?,15?,17-,19?;;;/m0.../s1
InChIKeyTWWNZLASSRSKMK-IIOGWNJASA-N
XLogP4.88
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.89
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane with MolForge

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Related Compounds

tert-butyl 3-[[4-cyclopropyl-3-[[1-[2-[[2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate;cyclopropane;propane
CID 143357532
tert-butyl 3-[[4-cyclopropyl-3-[[1-[2-[[2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate
CID 143357533
tert-butyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143359389
cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143315745
[cyclopropyl(difluoro)methyl]phosphane;cyclopropylmethyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;propane
CID 143315487
[3,4-bis(ethenyl)cyclopent-3-en-1-yl] 2-[[1-[(3S)-2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;methylcyclobutane;propane
CID 143354730
cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143354605
furan-2-ylmethyl 2-[[(2S)-1-[(2S,4R)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143101993
tert-butyl 3-[[4-cyclopropyl-3-[[1-[2-[[2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate;cyclopropane;propane
CID 143101974
(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143359672
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;butane;ethane;propan-2-amine
CID 143362861
benzyl 2-[[1-[(4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;propane
CID 143355279

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?
The IUPAC name of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane (CID 143355532) is cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane.
What is the SMILES notation for cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?
The canonical SMILES for cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane is CC.CC(C)C.CC1CCN(C(=O)C(NC(=O)NCC(=O)OCC2CC2)C(C)(C)C)[C@@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O.CCC.
What is the InChIKey of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?
The InChIKey is TWWNZLASSRSKMK-IIOGWNJASA-N. The full InChI is InChI=1S/C25H38F3N5O7.C4H10.C3H8.C2H6/c1-13-8-10-33(17(13)21(37)31-15(18(35)20(29)36)7-9-25(26,27)28)22(38)19(24(2,3)4)32-23(39)30-11-16(34)40-12-14-5-6-14;1-4(2)3;1-3-2;1-2/h13-15,17,19H,5-12H2,1-4H3,(H2,29,36)(H,31,37)(H2,30,32,39);4H,1-3H3;3H2,1-2H3;1-2H3/t13?,15?,17-,19?;;;/m0.../s1.
What are the key properties of cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane?
cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane has a molecular weight of 709.89 g/mol, XLogP of 4.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[[1-[(2S)-2-[(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane is sourced from PubChem (CID 143355532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).