(2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride

C70H97Cl3N12O15S4 — CID 159057967

About (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride

(2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 159057967) has the molecular formula C70H97Cl3N12O15S4 and a molecular weight of 1581.24 g/mol. Its IUPAC name is (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
• PubChem CID: 159057967
• Molecular Formula: C70H97Cl3N12O15S4
• Molecular Weight: 1581.24 g/mol
• Exact Mass: 1578.51
• IUPAC Name: (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
• SMILES: CC(C)c1cnc(N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@H]2C(=O)O)C(C)(C)C)s1.CC[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1ncc(C(C)C)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl
• InChI: InChI=1S/C35H47ClN6O7S2.C26H33ClN4O5S.C9H16N2O3S.ClH/c1-7-21-14-35(21,31(45)40-51(47,48)23-11-12-23)39-29(43)26-13-22(49-33(46)41-16-20-9-8-10-25(36)24(20)18-41)17-42(26)30(44)28(34(4,5)6)38-32-37-15-27(50-32)19(2)3;1-14(2)20-10-28-24(37-20)29-21(26(3,4)5)22(32)31-12-16(9-19(31)23(33)34)36-25(35)30-11-15-7-6-8-18(27)17(15)13-30;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;/h8-10,15,19,21-23,26,28H,7,11-14,16-18H2,1-6H3,(H,37,38)(H,39,43)(H,40,45);6-8,10,14,16,19,21H,9,11-13H2,1-5H3,(H,28,29)(H,33,34);6-7H,2-5,10H2,1H3,(H,11,12);1H/t21-,22-,26+,28-,35-;16-,19+,21-;6-,9-;/m111./s1
• InChIKey: ZDHFBNVZUVBOAZ-WAWJSFBHSA-N
• XLogP: 9.86
• TPSA: 368.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1581.24
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride (CID 159057967) is (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride is CC(C)c1cnc(N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(Cl)c4C3)C[C@H]2C(=O)O)C(C)(C)C)s1.CC[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1ncc(C(C)C)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.

What is the InChIKey of (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?

The InChIKey is ZDHFBNVZUVBOAZ-WAWJSFBHSA-N. The full InChI is InChI=1S/C35H47ClN6O7S2.C26H33ClN4O5S.C9H16N2O3S.ClH/c1-7-21-14-35(21,31(45)40-51(47,48)23-11-12-23)39-29(43)26-13-22(49-33(46)41-16-20-9-8-10-25(36)24(20)18-41)17-42(26)30(44)28(34(4,5)6)38-32-37-15-27(50-32)19(2)3;1-14(2)20-10-28-24(37-20)29-21(26(3,4)5)22(32)31-12-16(9-19(31)23(33)34)36-25(35)30-11-15-7-6-8-18(27)17(15)13-30;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;/h8-10,15,19,21-23,26,28H,7,11-14,16-18H2,1-6H3,(H,37,38)(H,39,43)(H,40,45);6-8,10,14,16,19,21H,9,11-13H2,1-5H3,(H,28,29)(H,33,34);6-7H,2-5,10H2,1H3,(H,11,12);1H/t21-,22-,26+,28-,35-;16-,19+,21-;6-,9-;/m111./s1.

What are the key properties of (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?

(2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 1581.24 g/mol, XLogP of 9.86, 21 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidine-2-carboxylic acid;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 159057967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).