tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C67H76N8O9S2 — CID 170323746

About tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 170323746) has the molecular formula C67H76N8O9S2 and a molecular weight of 1201.53 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 170323746
• Molecular Formula: C67H76N8O9S2
• Molecular Weight: 1201.53 g/mol
• Exact Mass: 1200.52
• IUPAC Name: tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(NC(=O)CC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)OC(C)(C)C)c3C)CC2)C(C)(C)C)C1
• InChI: InChI=1S/C67H76N8O9S2/c1-38-48(49-29-30-56(71-58(49)64(81)84-67(8,9)10)74-32-31-44-15-13-17-50(51(44)36-74)61(78)73-65-70-52-18-11-12-20-55(52)86-65)16-14-19-54(38)83-46-27-21-42(22-28-46)33-57(77)72-60(66(5,6)7)63(80)75-35-47(82-41(4)76)34-53(75)62(79)69-39(2)43-23-25-45(26-24-43)59-40(3)68-37-85-59/h11-20,23-26,29-30,37,39,42,46-47,53,60H,21-22,27-28,31-36H2,1-10H3,(H,69,79)(H,72,77)(H,70,73,78)/t39-,42?,46?,47+,53-,60?/m0/s1
• InChIKey: GFVOLLVEPHWGRB-PMTHZLMMSA-N
• XLogP: 12.14
• TPSA: 211.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.53
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 170323746) is tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(NC(=O)CC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)OC(C)(C)C)c3C)CC2)C(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is GFVOLLVEPHWGRB-PMTHZLMMSA-N. The full InChI is InChI=1S/C67H76N8O9S2/c1-38-48(49-29-30-56(71-58(49)64(81)84-67(8,9)10)74-32-31-44-15-13-17-50(51(44)36-74)61(78)73-65-70-52-18-11-12-20-55(52)86-65)16-14-19-54(38)83-46-27-21-42(22-28-46)33-57(77)72-60(66(5,6)7)63(80)75-35-47(82-41(4)76)34-53(75)62(79)69-39(2)43-23-25-45(26-24-43)59-40(3)68-37-85-59/h11-20,23-26,29-30,37,39,42,46-47,53,60H,21-22,27-28,31-36H2,1-10H3,(H,69,79)(H,72,77)(H,70,73,78)/t39-,42?,46?,47+,53-,60?/m0/s1.

What are the key properties of tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 1201.53 g/mol, XLogP of 12.14, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-[2-[[1-[(2S,4R)-4-acetyloxy-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-oxoethyl]cyclohexyl]oxy-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 170323746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).