tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C91H113N9O16S2 — CID 167631168

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 167631168) has the molecular formula C91H113N9O16S2 and a molecular weight of 1653.09 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 167631168
• Molecular Formula: C91H113N9O16S2
• Molecular Weight: 1653.09 g/mol
• Exact Mass: 1651.77
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2(O)COC2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)C2(C)C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C31H44N4O6S.C31H35N3O4S.C29H34N2O6/c1-18-25(42-17-32-18)21-12-9-20(10-13-21)11-14-24(37)23-15-22(36)16-35(23)28(39)26(30(3,4)5)34-27(38)19(2)33-29(40)41-31(6,7)8;1-19(2)27(33-16-23-7-5-6-8-25(23)29(33)37)30(38)34-17-24(35)15-31(34,4)26(36)14-11-21-9-12-22(13-10-21)28-20(3)32-18-39-28;1-18(2)26(31-14-20-5-3-4-6-23(20)27(31)34)28(35)30-15-22(32)13-24(30)25(33)12-9-19-7-10-21(11-8-19)29(36)16-37-17-29/h9-10,12-13,17,19,22-23,26,36H,11,14-16H2,1-8H3,(H,33,40)(H,34,38);5-10,12-13,18-19,24,27,35H,11,14-17H2,1-4H3;3-8,10-11,18,22,24,26,32,36H,9,12-17H2,1-2H3/t19-,22+,23-,26+;24-,27+,31?;22-,24+,26+/m011/s1
• InChIKey: NUYZFVRLRZHIGB-UNARFAQDSA-N
• XLogP: 10.73
• TPSA: 336.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1653.09
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 167631168) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2(O)COC2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)C2(C)C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is NUYZFVRLRZHIGB-UNARFAQDSA-N. The full InChI is InChI=1S/C31H44N4O6S.C31H35N3O4S.C29H34N2O6/c1-18-25(42-17-32-18)21-12-9-20(10-13-21)11-14-24(37)23-15-22(36)16-35(23)28(39)26(30(3,4)5)34-27(38)19(2)33-29(40)41-31(6,7)8;1-19(2)27(33-16-23-7-5-6-8-25(23)29(33)37)30(38)34-17-24(35)15-31(34,4)26(36)14-11-21-9-12-22(13-10-21)28-20(3)32-18-39-28;1-18(2)26(31-14-20-5-3-4-6-23(20)27(31)34)28(35)30-15-22(32)13-24(30)25(33)12-9-19-7-10-21(11-8-19)29(36)16-37-17-29/h9-10,12-13,17,19,22-23,26,36H,11,14-16H2,1-8H3,(H,33,40)(H,34,38);5-10,12-13,18-19,24,27,35H,11,14-17H2,1-4H3;3-8,10-11,18,22,24,26,32,36H,9,12-17H2,1-2H3/t19-,22+,23-,26+;24-,27+,31?;22-,24+,26+/m011/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 1653.09 g/mol, XLogP of 10.73, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 167631168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).