(2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine

C50H86F6N12O8 — CID 166149104

About (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine

(2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine (PubChem CID 166149104) has the molecular formula C50H86F6N12O8 and a molecular weight of 1097.30 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine
• PubChem CID: 166149104
• Molecular Formula: C50H86F6N12O8
• Molecular Weight: 1097.30 g/mol
• Exact Mass: 1096.66
• IUPAC Name: (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine
• SMILES: CC.CC(C)O[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.CCCN(CCC)[C@@H]1C[C@@H](C(=O)N[C@H](C#N)CC(C)C)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.NN
• InChI: InChI=1S/C25H42F3N5O3.C23H34F3N5O5.C2H6.H4N2/c1-8-10-32(11-9-2)18-13-19(21(34)30-17(14-29)12-16(3)4)33(15-18)22(35)20(24(5,6)7)31-23(36)25(26,27)28;1-12(2)36-15-9-16(19(33)29-14(10-27)8-13-6-7-28-18(13)32)31(11-15)20(34)17(22(3,4)5)30-21(35)23(24,25)26;2*1-2/h16-20H,8-13,15H2,1-7H3,(H,30,34)(H,31,36);12-17H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35);1-2H3;1-2H2/t17-,18+,19-,20+;13?,14-,15+,16?,17+;;/m00../s1
• InChIKey: JKOHFUDXUZARAG-LTLPYLSPSA-N
• XLogP: 4.08
• TPSA: 298.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine?

The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine (CID 166149104) is (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine?

The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine is CC.CC(C)O[C@@H]1CC(C(=O)N[C@H](C#N)CC2CCNC2=O)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.CCCN(CCC)[C@@H]1C[C@@H](C(=O)N[C@H](C#N)CC(C)C)N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.NN.

What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine?

The InChIKey is JKOHFUDXUZARAG-LTLPYLSPSA-N. The full InChI is InChI=1S/C25H42F3N5O3.C23H34F3N5O5.C2H6.H4N2/c1-8-10-32(11-9-2)18-13-19(21(34)30-17(14-29)12-16(3)4)33(15-18)22(35)20(24(5,6)7)31-23(36)25(26,27)28;1-12(2)36-15-9-16(19(33)29-14(10-27)8-13-6-7-28-18(13)32)31(11-15)20(34)17(22(3,4)5)30-21(35)23(24,25)26;2*1-2/h16-20H,8-13,15H2,1-7H3,(H,30,34)(H,31,36);12-17H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35);1-2H3;1-2H2/t17-,18+,19-,20+;13?,14-,15+,16?,17+;;/m00../s1.

What are the key properties of (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine?

(2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine has a molecular weight of 1097.30 g/mol, XLogP of 4.08, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-cyano-3-methylbutyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(dipropylamino)pyrrolidine-2-carboxamide;(4R)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide;ethane;hydrazine is sourced from PubChem (CID 166149104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).