methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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

C53H59N9O6S2 — CID 166735430

About methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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 166735430) has the molecular formula C53H59N9O6S2 and a molecular weight of 982.25 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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: 166735430
• Molecular Formula: C53H59N9O6S2
• Molecular Weight: 982.25 g/mol
• Exact Mass: 981.40
• IUPAC Name: methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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(N3CCCc4cc(C(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)ccc43)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C53H59N9O6S2/c1-28-31(4)70-52-44(28)45(56-40(25-43(64)68-9)48-59-58-32(5)62(48)52)34-16-19-38(20-17-34)60-22-10-11-36-23-37(18-21-41(36)60)49(65)57-47(53(6,7)8)51(67)61-26-39(63)24-42(61)50(66)55-29(2)33-12-14-35(15-13-33)46-30(3)54-27-69-46/h12-21,23,27,29,39-40,42,47,63H,10-11,22,24-26H2,1-9H3,(H,55,66)(H,57,65)/t29-,39+,40-,42-,47?/m0/s1
• InChIKey: ZRVYZQOBDMOURQ-KUPYCYGRSA-N
• XLogP: 8.21
• TPSA: 184.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.25
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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 166735430) is methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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(N3CCCc4cc(C(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)ccc43)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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 ZRVYZQOBDMOURQ-KUPYCYGRSA-N. The full InChI is InChI=1S/C53H59N9O6S2/c1-28-31(4)70-52-44(28)45(56-40(25-43(64)68-9)48-59-58-32(5)62(48)52)34-16-19-38(20-17-34)60-22-10-11-36-23-37(18-21-41(36)60)49(65)57-47(53(6,7)8)51(67)61-26-39(63)24-42(61)50(66)55-29(2)33-12-14-35(15-13-33)46-30(3)54-27-69-46/h12-21,23,27,29,39-40,42,47,63H,10-11,22,24-26H2,1-9H3,(H,55,66)(H,57,65)/t29-,39+,40-,42-,47?/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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 982.25 g/mol, XLogP of 8.21, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[6-[[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]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]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 166735430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).