2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid

C53H59N9O7S2 — CID 166731172

About 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid

2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid (PubChem CID 166731172) has the molecular formula C53H59N9O7S2 and a molecular weight of 998.24 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid
• PubChem CID: 166731172
• Molecular Formula: C53H59N9O7S2
• Molecular Weight: 998.24 g/mol
• Exact Mass: 997.40
• IUPAC Name: 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COc2ccc3c(c2)CN(c2ccc(C4=N[C@@H](CC(=O)O)c5nnc(C)n5-c5sc(C)c(C)c54)cc2)CC3)C(C)(C)C)cc1
• InChI: InChI=1S/C53H59N9O7S2/c1-28-31(4)71-52-45(28)46(56-41(23-44(65)66)49-59-58-32(5)62(49)52)35-13-16-38(17-14-35)60-20-19-34-15-18-40(21-37(34)24-60)69-26-43(64)57-48(53(6,7)8)51(68)61-25-39(63)22-42(61)50(67)55-29(2)33-9-11-36(12-10-33)47-30(3)54-27-70-47/h9-18,21,27,29,39,41-42,48,63H,19-20,22-26H2,1-8H3,(H,55,67)(H,57,64)(H,65,66)/t29?,39-,41+,42+,48?/m1/s1
• InChIKey: PZROJQDXCDKQBL-VLHMZHDGSA-N
• XLogP: 7.36
• TPSA: 204.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.24
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid?

The IUPAC name of 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid (CID 166731172) is 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid.

What is the SMILES notation for 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid?

The canonical SMILES for 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COc2ccc3c(c2)CN(c2ccc(C4=N[C@@H](CC(=O)O)c5nnc(C)n5-c5sc(C)c(C)c54)cc2)CC3)C(C)(C)C)cc1.

What is the InChIKey of 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid?

The InChIKey is PZROJQDXCDKQBL-VLHMZHDGSA-N. The full InChI is InChI=1S/C53H59N9O7S2/c1-28-31(4)71-52-45(28)46(56-41(23-44(65)66)49-59-58-32(5)62(49)52)35-13-16-38(17-14-35)60-20-19-34-15-18-40(21-37(34)24-60)69-26-43(64)57-48(53(6,7)8)51(68)61-25-39(63)22-42(61)50(67)55-29(2)33-9-11-36(12-10-33)47-30(3)54-27-70-47/h9-18,21,27,29,39,41-42,48,63H,19-20,22-26H2,1-8H3,(H,55,67)(H,57,64)(H,65,66)/t29?,39-,41+,42+,48?/m1/s1.

What are the key properties of 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid?

2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid has a molecular weight of 998.24 g/mol, XLogP of 7.36, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-[4-[7-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-3,4-dihydro-1H-isoquinolin-2-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]acetic acid is sourced from PubChem (CID 166731172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).