(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

C60H83Br2ClN6O21S2 — CID 158824269

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 158824269) has the molecular formula C60H83Br2ClN6O21S2 and a molecular weight of 1483.74 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 158824269
• Molecular Formula: C60H83Br2ClN6O21S2
• Molecular Weight: 1483.74 g/mol
• Exact Mass: 1480.31
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1)C(=O)OC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCOCC1.Cl
• InChI: InChI=1S/C30H40BrN3O10S.C18H21BrN2O6S.C12H21NO5.ClH/c1-6-19-16-30(19,27(37)41-5)33-25(35)23-15-21(44-45(39,40)22-9-7-20(31)8-10-22)17-34(23)26(36)24(18-11-13-42-14-12-18)32-28(38)43-29(2,3)4;1-3-11-9-18(11,17(23)26-2)21-16(22)15-8-13(10-20-15)27-28(24,25)14-6-4-12(19)5-7-14;1-12(2,3)18-11(16)13-9(10(14)15)8-4-6-17-7-5-8;/h6-10,18-19,21,23-24H,1,11-17H2,2-5H3,(H,32,38)(H,33,35);3-7,11,13,15,20H,1,8-10H2,2H3,(H,21,22);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);1H/t19-,21+,23+,24+,30-;11-,13+,15+,18-;9-;/m110./s1
• InChIKey: BMDLXAAKOILUNL-DUGMLZRCSA-N
• XLogP: 5.61
• TPSA: 362.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (CID 158824269) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1)C(=O)OC.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCOCC1.Cl.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The InChIKey is BMDLXAAKOILUNL-DUGMLZRCSA-N. The full InChI is InChI=1S/C30H40BrN3O10S.C18H21BrN2O6S.C12H21NO5.ClH/c1-6-19-16-30(19,27(37)41-5)33-25(35)23-15-21(44-45(39,40)22-9-7-20(31)8-10-22)17-34(23)26(36)24(18-11-13-42-14-12-18)32-28(38)43-29(2,3)4;1-3-11-9-18(11,17(23)26-2)21-16(22)15-8-13(10-20-15)27-28(24,25)14-6-4-12(19)5-7-14;1-12(2,3)18-11(16)13-9(10(14)15)8-4-6-17-7-5-8;/h6-10,18-19,21,23-24H,1,11-17H2,2-5H3,(H,32,38)(H,33,35);3-7,11,13,15,20H,1,8-10H2,2H3,(H,21,22);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);1H/t19-,21+,23+,24+,30-;11-,13+,15+,18-;9-;/m110./s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 1483.74 g/mol, XLogP of 5.61, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetic acid;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 158824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).