16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide

C50H58N10O9S2 — CID 162468870

About 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide

16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide (PubChem CID 162468870) has the molecular formula C50H58N10O9S2 and a molecular weight of 1007.21 g/mol. Its IUPAC name is 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide.

Molecular Properties

• Compound Name: 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide
• PubChem CID: 162468870
• Molecular Formula: C50H58N10O9S2
• Molecular Weight: 1007.21 g/mol
• Exact Mass: 1006.38
• IUPAC Name: 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@]2(C)N=C([C@H]3C[C@@H](O)CN3C(=O)[C@@H](c3cc(OCCN4CC[C@H](N5CCC6NC=C7C(C(N)=O)=C(CS(C)(=O)=O)c8ccn(C)c(=O)c8C5=C76)C4)no3)C(C)C)NC2=O)cc1
• InChI: InChI=1S/C50H58N10O9S2/c1-26(2)39(48(64)60-23-31(61)19-36(60)46-54-49(65)50(4,55-46)29-9-7-28(8-10-29)44-27(3)53-25-70-44)37-20-38(56-69-37)68-18-17-58-15-11-30(22-58)59-16-13-35-41-33(21-52-35)40(45(51)62)34(24-71(6,66)67)32-12-14-57(5)47(63)42(32)43(41)59/h7-10,12,14,20-21,25-26,30-31,35-36,39,52,61H,11,13,15-19,22-24H2,1-6H3,(H2,51,62)(H,54,55,65)/t30-,31+,35?,36+,39+,50-/m0/s1
• InChIKey: ILECUOKYILJTDF-BSRAJYISSA-N
• XLogP: 2.67
• TPSA: 247.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.21
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

The IUPAC name of 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide (CID 162468870) is 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide.

What is the SMILES notation for 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

The canonical SMILES for 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide is Cc1ncsc1-c1ccc([C@]2(C)N=C([C@H]3C[C@@H](O)CN3C(=O)[C@@H](c3cc(OCCN4CC[C@H](N5CCC6NC=C7C(C(N)=O)=C(CS(C)(=O)=O)c8ccn(C)c(=O)c8C5=C76)C4)no3)C(C)C)NC2=O)cc1.

What is the InChIKey of 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

The InChIKey is ILECUOKYILJTDF-BSRAJYISSA-N. The full InChI is InChI=1S/C50H58N10O9S2/c1-26(2)39(48(64)60-23-31(61)19-36(60)46-54-49(65)50(4,55-46)29-9-7-28(8-10-29)44-27(3)53-25-70-44)37-20-38(56-69-37)68-18-17-58-15-11-30(22-58)59-16-13-35-41-33(21-52-35)40(45(51)62)34(24-71(6,66)67)32-12-14-57(5)47(63)42(32)43(41)59/h7-10,12,14,20-21,25-26,30-31,35-36,39,52,61H,11,13,15-19,22-24H2,1-6H3,(H2,51,62)(H,54,55,65)/t30-,31+,35?,36+,39+,50-/m0/s1.

What are the key properties of 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide?

16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide has a molecular weight of 1007.21 g/mol, XLogP of 2.67, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(3S)-1-[2-[[5-[(2R)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-9-carboxamide is sourced from PubChem (CID 162468870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).