(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane

C31H55F3N6O6 — CID 143360165

IUPAC(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C(C)CCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC(C)C.CCC
InChIInChI=1S/C24H37F3N6O6.C4H10.C3H8/c1-6-10-29-20(37)17(35)14(7-9-24(25,26)27)31-19(36)16-13(2)8-11-33(16)21(38)18(23(3,4)5)32-22(39)30-12-15(28)34;1-4(2)3;1-3-2/h6,13-14,16,18H,1,7-12H2,2-5H3,(H2,28,34)(H,29,37)(H,31,36)(H2,30,32,39);4H,1-3H3;3H2,1-2H3/t13?,14?,16-,18?;;/m0../s1
InChIKeyCGCBHTJUVIDCIO-GZOWBCDJSA-N
MW664.81 g/mol
LogP3.20
Rot. Bonds12

About (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane

(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane (PubChem CID 143360165) has the molecular formula C31H55F3N6O6 and a molecular weight of 664.81 g/mol. Its IUPAC name is (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane.

Molecular Properties

Compound Name(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
PubChem CID143360165
Molecular FormulaC31H55F3N6O6
Molecular Weight664.81 g/mol
Exact Mass664.41
IUPAC Name(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C(C)CCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC(C)C.CCC
InChIInChI=1S/C24H37F3N6O6.C4H10.C3H8/c1-6-10-29-20(37)17(35)14(7-9-24(25,26)27)31-19(36)16-13(2)8-11-33(16)21(38)18(23(3,4)5)32-22(39)30-12-15(28)34;1-4(2)3;1-3-2/h6,13-14,16,18H,1,7-12H2,2-5H3,(H2,28,34)(H,29,37)(H,31,36)(H2,30,32,39);4H,1-3H3;3H2,1-2H3/t13?,14?,16-,18?;;/m0../s1
InChIKeyCGCBHTJUVIDCIO-GZOWBCDJSA-N
XLogP3.20
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.81
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The IUPAC name of (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane (CID 143360165) is (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane.
What is the SMILES notation for (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The canonical SMILES for (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C(C)CCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC(C)C.CCC.
What is the InChIKey of (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The InChIKey is CGCBHTJUVIDCIO-GZOWBCDJSA-N. The full InChI is InChI=1S/C24H37F3N6O6.C4H10.C3H8/c1-6-10-29-20(37)17(35)14(7-9-24(25,26)27)31-19(36)16-13(2)8-11-33(16)21(38)18(23(3,4)5)32-22(39)30-12-15(28)34;1-4(2)3;1-3-2/h6,13-14,16,18H,1,7-12H2,2-5H3,(H2,28,34)(H,29,37)(H,31,36)(H2,30,32,39);4H,1-3H3;3H2,1-2H3/t13?,14?,16-,18?;;/m0../s1.
What are the key properties of (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane has a molecular weight of 664.81 g/mol, XLogP of 3.20, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane is sourced from PubChem (CID 143360165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).