(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

C32H60F3N7O6 — CID 143362861

About (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

(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 (PubChem CID 143362861) has the molecular formula C32H60F3N7O6 and a molecular weight of 695.87 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 143362861
• Molecular Formula: C32H60F3N7O6
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.46
• IUPAC Name: (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
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC.CC(C)N.CCCC
• InChI: InChI=1S/C23H35F3N6O6.C4H10.C3H9N.C2H6/c1-5-10-28-19(36)16(34)13(8-9-23(24,25)26)30-18(35)14-7-6-11-32(14)20(37)17(22(2,3)4)31-21(38)29-12-15(27)33;1-3-4-2;1-3(2)4;1-2/h5,13-14,17H,1,6-12H2,2-4H3,(H2,27,33)(H,28,36)(H,30,35)(H2,29,31,38);3-4H2,1-2H3;3H,4H2,1-2H3;1-2H3/t13?,14-,17?;;;/m0.../s1
• InChIKey: WHXDKZHKPONTSJ-IGUIUMJGSA-N
• XLogP: 3.06
• TPSA: 205.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC.CC(C)N.CCCC.

What is the InChIKey of (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?

The InChIKey is WHXDKZHKPONTSJ-IGUIUMJGSA-N. The full InChI is InChI=1S/C23H35F3N6O6.C4H10.C3H9N.C2H6/c1-5-10-28-19(36)16(34)13(8-9-23(24,25)26)30-18(35)14-7-6-11-32(14)20(37)17(22(2,3)4)31-21(38)29-12-15(27)33;1-3-4-2;1-3(2)4;1-2/h5,13-14,17H,1,6-12H2,2-4H3,(H2,27,33)(H,28,36)(H,30,35)(H2,29,31,38);3-4H2,1-2H3;3H,4H2,1-2H3;1-2H3/t13?,14-,17?;;;/m0.../s1.

What are the key properties of (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?

(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 has a molecular weight of 695.87 g/mol, XLogP of 3.06, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 143362861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).