(3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid

C40H57FN6O6S2 — CID 170335048

About (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid

(3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 170335048) has the molecular formula C40H57FN6O6S2 and a molecular weight of 801.06 g/mol. Its IUPAC name is (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
• PubChem CID: 170335048
• Molecular Formula: C40H57FN6O6S2
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.38
• IUPAC Name: (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)SCC2CCC(CN3[C@H](C)CN(C(=O)O)C[C@@H]3C)CC2)cc1
• InChI: InChI=1S/C40H57FN6O6S2/c1-24-18-45(38(52)53)19-25(2)46(24)20-28-6-8-29(9-7-28)22-55-39(4,5)34(44-37(51)40(41)14-15-40)36(50)47-21-31(48)16-32(47)35(49)42-17-27-10-12-30(13-11-27)33-26(3)43-23-54-33/h10-13,23-25,28-29,31-32,34,48H,6-9,14-22H2,1-5H3,(H,42,49)(H,44,51)(H,52,53)/t24-,25+,28?,29?,31-,32+,34?/m1/s1
• InChIKey: JBRPYBAGNZJAEW-HSRWOYOYSA-N
• XLogP: 5.07
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?

The IUPAC name of (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid (CID 170335048) is (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?

The canonical SMILES for (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)SCC2CCC(CN3[C@H](C)CN(C(=O)O)C[C@@H]3C)CC2)cc1.

What is the InChIKey of (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?

The InChIKey is JBRPYBAGNZJAEW-HSRWOYOYSA-N. The full InChI is InChI=1S/C40H57FN6O6S2/c1-24-18-45(38(52)53)19-25(2)46(24)20-28-6-8-29(9-7-28)22-55-39(4,5)34(44-37(51)40(41)14-15-40)36(50)47-21-31(48)16-32(47)35(49)42-17-27-10-12-30(13-11-27)33-26(3)43-23-54-33/h10-13,23-25,28-29,31-32,34,48H,6-9,14-22H2,1-5H3,(H,42,49)(H,44,51)(H,52,53)/t24-,25+,28?,29?,31-,32+,34?/m1/s1.

What are the key properties of (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid?

(3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 801.06 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-4-[[4-[[3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]-3,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170335048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).