methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C52H55N9O7S2 — CID 166735612

About methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 166735612) has the molecular formula C52H55N9O7S2 and a molecular weight of 982.20 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 166735612
• Molecular Formula: C52H55N9O7S2
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.37
• IUPAC Name: methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(OCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3C#N)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C52H55N9O7S2/c1-27-30(4)70-51-44(27)45(56-40(22-43(64)67-9)48-59-58-31(5)61(48)51)34-14-12-33(13-15-34)39-19-18-38(20-36(39)23-53)68-25-42(63)57-47(52(6,7)8)50(66)60-24-37(62)21-41(60)49(65)55-28(2)32-10-16-35(17-11-32)46-29(3)54-26-69-46/h10-20,26,28,37,40-41,47,62H,21-22,24-25H2,1-9H3,(H,55,65)(H,57,63)/t28-,37+,40-,41-,47?/m0/s1
• InChIKey: XTQMMKYEYFIAOT-FUUWKYMASA-N
• XLogP: 7.43
• TPSA: 214.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 166735612) is methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(OCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3C#N)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is XTQMMKYEYFIAOT-FUUWKYMASA-N. The full InChI is InChI=1S/C52H55N9O7S2/c1-27-30(4)70-51-44(27)45(56-40(22-43(64)67-9)48-59-58-31(5)61(48)51)34-14-12-33(13-15-34)39-19-18-38(20-36(39)23-53)68-25-42(63)57-47(52(6,7)8)50(66)60-24-37(62)21-41(60)49(65)55-28(2)32-10-16-35(17-11-32)46-29(3)54-26-69-46/h10-20,26,28,37,40-41,47,62H,21-22,24-25H2,1-9H3,(H,55,65)(H,57,63)/t28-,37+,40-,41-,47?/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 982.20 g/mol, XLogP of 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[2-cyano-4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 166735612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).