(2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide

C47H75F9N10O8 — CID 170631570

About (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide

(2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide (PubChem CID 170631570) has the molecular formula C47H75F9N10O8 and a molecular weight of 1079.16 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide
• PubChem CID: 170631570
• Molecular Formula: C47H75F9N10O8
• Molecular Weight: 1079.16 g/mol
• Exact Mass: 1078.56
• IUPAC Name: (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide
• SMILES: CC.CC(C)(C)CC(=O)N1CCC(C)(C)CC1.CN(C(=O)[C@@H](NC=O)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H](CCCCC(F)(F)F)C(N)=O)[C@@H]1CC1(C)C.N#C[C@H](C[C@@H]1CCNC1=O)NC=O.NC(=O)C(F)(F)F
• InChI: InChI=1S/C22H31F6N5O4.C13H25NO.C8H11N3O2.C2H2F3NO.C2H6/c1-20(2)9-14(20)15(33(3)19(37)16(31-11-34)22(26,27)28)18(36)32-13(10-29)8-12(17(30)35)6-4-5-7-21(23,24)25;1-12(2,3)10-11(15)14-8-6-13(4,5)7-9-14;9-4-7(11-5-12)3-6-1-2-10-8(6)13;3-2(4,5)1(6)7;1-2/h11-16H,4-9H2,1-3H3,(H2,30,35)(H,31,34)(H,32,36);6-10H2,1-5H3;5-7H,1-3H2,(H,10,13)(H,11,12);(H2,6,7);1-2H3/t12-,13-,14-,15-,16+;;6-,7-;;/m0.0../s1
• InChIKey: XEOUYMDEHRCNGI-GWBYTTTNSA-N
• XLogP: 5.44
• TPSA: 290.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.16
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide?

The IUPAC name of (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide (CID 170631570) is (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide.

What is the SMILES notation for (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide?

The canonical SMILES for (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide is CC.CC(C)(C)CC(=O)N1CCC(C)(C)CC1.CN(C(=O)[C@@H](NC=O)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H](CCCCC(F)(F)F)C(N)=O)[C@@H]1CC1(C)C.N#C[C@H](C[C@@H]1CCNC1=O)NC=O.NC(=O)C(F)(F)F.

What is the InChIKey of (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide?

The InChIKey is XEOUYMDEHRCNGI-GWBYTTTNSA-N. The full InChI is InChI=1S/C22H31F6N5O4.C13H25NO.C8H11N3O2.C2H2F3NO.C2H6/c1-20(2)9-14(20)15(33(3)19(37)16(31-11-34)22(26,27)28)18(36)32-13(10-29)8-12(17(30)35)6-4-5-7-21(23,24)25;1-12(2,3)10-11(15)14-8-6-13(4,5)7-9-14;9-4-7(11-5-12)3-6-1-2-10-8(6)13;3-2(4,5)1(6)7;1-2/h11-16H,4-9H2,1-3H3,(H2,30,35)(H,31,34)(H,32,36);6-10H2,1-5H3;5-7H,1-3H2,(H,10,13)(H,11,12);(H2,6,7);1-2H3/t12-,13-,14-,15-,16+;;6-,7-;;/m0.0../s1.

What are the key properties of (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide?

(2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide has a molecular weight of 1079.16 g/mol, XLogP of 5.44, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-cyano-2-[[(2S)-2-[(1R)-2,2-dimethylcyclopropyl]-2-[methyl-[(2R)-3,3,3-trifluoro-2-formamidopropanoyl]amino]acetyl]amino]ethyl]-7,7,7-trifluoroheptanamide;N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]formamide;1-(4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one;ethane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170631570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).