[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C33H43ClN6O7S2 — CID 25132649

About [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25132649) has the molecular formula C33H43ClN6O7S2 and a molecular weight of 735.33 g/mol. Its IUPAC name is [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 25132649
• Molecular Formula: C33H43ClN6O7S2
• Molecular Weight: 735.33 g/mol
• Exact Mass: 734.23
• IUPAC Name: [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCc1csc(N[C@H](C(=O)N2CC(OC(=O)N3Cc4cccc(Cl)c4C3)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2CC)C(C)C)n1
• InChI: InChI=1S/C33H43ClN6O7S2/c1-5-20-13-33(20,30(43)38-49(45,46)23-10-11-23)37-28(41)26-12-22(47-32(44)39-14-19-8-7-9-25(34)24(19)16-39)15-40(26)29(42)27(18(3)4)36-31-35-21(6-2)17-48-31/h7-9,17-18,20,22-23,26-27H,5-6,10-16H2,1-4H3,(H,35,36)(H,37,41)(H,38,43)/t20-,22?,26+,27+,33-/m1/s1
• InChIKey: QMALESXWQVILPU-HFCVWWDGSA-N
• XLogP: 3.81
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.33
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 25132649) is [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is CCc1csc(N[C@H](C(=O)N2CC(OC(=O)N3Cc4cccc(Cl)c4C3)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2CC)C(C)C)n1.

What is the InChIKey of [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is QMALESXWQVILPU-HFCVWWDGSA-N. The full InChI is InChI=1S/C33H43ClN6O7S2/c1-5-20-13-33(20,30(43)38-49(45,46)23-10-11-23)37-28(41)26-12-22(47-32(44)39-14-19-8-7-9-25(34)24(19)16-39)15-40(26)29(42)27(18(3)4)36-31-35-21(6-2)17-48-31/h7-9,17-18,20,22-23,26-27H,5-6,10-16H2,1-4H3,(H,35,36)(H,37,41)(H,38,43)/t20-,22?,26+,27+,33-/m1/s1.

What are the key properties of [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 735.33 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25132649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).