(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C36H53F3N6O6S — CID 162581209

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 162581209) has the molecular formula C36H53F3N6O6S and a molecular weight of 754.92 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162581209
• Molecular Formula: C36H53F3N6O6S
• Molecular Weight: 754.92 g/mol
• Exact Mass: 754.37
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)c2ccccn2)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H53F3N6O6S/c1-7-18-41-31(48)28(46)25(14-17-36(37,38)39)42-30(47)26-20-24(23(2)3)21-45(26)32(49)29(34(4,5)6)43-33(50)44-35(15-10-8-11-16-35)22-52(51)27-13-9-12-19-40-27/h7,9,12-13,19,23-26,29H,1,8,10-11,14-18,20-22H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t24-,25?,26+,29-,52?/m1/s1
• InChIKey: JCDIIIHILPZBHQ-GJPBFALDSA-N
• XLogP: 4.18
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.92
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 162581209) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)c2ccccn2)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is JCDIIIHILPZBHQ-GJPBFALDSA-N. The full InChI is InChI=1S/C36H53F3N6O6S/c1-7-18-41-31(48)28(46)25(14-17-36(37,38)39)42-30(47)26-20-24(23(2)3)21-45(26)32(49)29(34(4,5)6)43-33(50)44-35(15-10-8-11-16-35)22-52(51)27-13-9-12-19-40-27/h7,9,12-13,19,23-26,29H,1,8,10-11,14-18,20-22H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t24-,25?,26+,29-,52?/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 754.92 g/mol, XLogP of 4.18, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfinylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162581209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).