benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride

C101H120ClN13O21 — CID 164952090

About benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride

benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride (PubChem CID 164952090) has the molecular formula C101H120ClN13O21 and a molecular weight of 1887.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride
• PubChem CID: 164952090
• Molecular Formula: C101H120ClN13O21
• Molecular Weight: 1887.59 g/mol
• Exact Mass: 1885.84
• IUPAC Name: benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1CO)C(=O)Nc1ccccc12.CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1CO)C(=O)Nc1ccccc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12.COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C=O)C(=O)Nc3ccccc34)cc12.Cl.O=C1Nc2ccccc2[C@]12CN[C@H](CO)C2
• InChI: InChI=1S/C28H30N4O5.C26H31N3O5.C18H22N2O5.C17H22N2O4.C12H14N2O2.ClH/c1-16(2)11-23(30-25(34)22-12-18-20(29-22)9-6-10-24(18)37-3)26(35)32-15-28(13-17(32)14-33)19-7-4-5-8-21(19)31-27(28)36;1-17(2)12-22(28-25(33)34-15-18-8-4-3-5-9-18)23(31)29-16-26(13-19(29)14-30)20-10-6-7-11-21(20)27-24(26)32;1-17(2,3)25-16(23)20-10-18(9-13(20)14(21)24-4)11-7-5-6-8-12(11)19-15(18)22;1-16(2,3)23-15(22)19-10-17(8-11(19)9-20)12-6-4-5-7-13(12)18-14(17)21;15-6-8-5-12(7-13-8)9-3-1-2-4-10(9)14-11(12)16;/h4-10,12,14,16-17,23,29H,11,13,15H2,1-3H3,(H,30,34)(H,31,36);3-11,17,19,22,30H,12-16H2,1-2H3,(H,27,32)(H,28,33);5-8,13H,9-10H2,1-4H3,(H,19,22);4-7,11,20H,8-10H2,1-3H3,(H,18,21);1-4,8,13,15H,5-7H2,(H,14,16);1H/t17-,23-,28-;19-,22-,26-;13-,18-;11-,17-;8-,12-;/m00000./s1
• InChIKey: LSFDVYOESITMLH-ACWUHEHOSA-N
• XLogP: 10.41
• TPSA: 453.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.59
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride?

The IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride (CID 164952090) is benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride.

What is the SMILES notation for benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride?

The canonical SMILES for benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride is CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1CO)C(=O)Nc1ccccc12.CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1CO)C(=O)Nc1ccccc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12.COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C=O)C(=O)Nc3ccccc34)cc12.Cl.O=C1Nc2ccccc2[C@]12CN[C@H](CO)C2.

What is the InChIKey of benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride?

The InChIKey is LSFDVYOESITMLH-ACWUHEHOSA-N. The full InChI is InChI=1S/C28H30N4O5.C26H31N3O5.C18H22N2O5.C17H22N2O4.C12H14N2O2.ClH/c1-16(2)11-23(30-25(34)22-12-18-20(29-22)9-6-10-24(18)37-3)26(35)32-15-28(13-17(32)14-33)19-7-4-5-8-21(19)31-27(28)36;1-17(2)12-22(28-25(33)34-15-18-8-4-3-5-9-18)23(31)29-16-26(13-19(29)14-30)20-10-6-7-11-21(20)27-24(26)32;1-17(2,3)25-16(23)20-10-18(9-13(20)14(21)24-4)11-7-5-6-8-12(11)19-15(18)22;1-16(2,3)23-15(22)19-10-17(8-11(19)9-20)12-6-4-5-7-13(12)18-14(17)21;15-6-8-5-12(7-13-8)9-3-1-2-4-10(9)14-11(12)16;/h4-10,12,14,16-17,23,29H,11,13,15H2,1-3H3,(H,30,34)(H,31,36);3-11,17,19,22,30H,12-16H2,1-2H3,(H,27,32)(H,28,33);5-8,13H,9-10H2,1-4H3,(H,19,22);4-7,11,20H,8-10H2,1-3H3,(H,18,21);1-4,8,13,15H,5-7H2,(H,14,16);1H/t17-,23-,28-;19-,22-,26-;13-,18-;11-,17-;8-,12-;/m00000./s1.

What are the key properties of benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride?

benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride has a molecular weight of 1887.59 g/mol, XLogP of 10.41, 17 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride is sourced from PubChem (CID 164952090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).