tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H59N7O9 — CID 160615539

About tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160615539) has the molecular formula C46H59N7O9 and a molecular weight of 854.02 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160615539
• Molecular Formula: C46H59N7O9
• Molecular Weight: 854.02 g/mol
• Exact Mass: 853.44
• IUPAC Name: tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)OC(C)(C)C)=N2.C#Cc1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c2c1.COC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N4O3.C19H22N2O2.C7H13NO4/c1-5-13-8-9-14-15(11-13)22-18(21-14)16-7-6-10-24(16)19(25)17(12(2)3)23-20(26)27-4;1-5-13-8-9-15-14(11-13)12-16(20-15)17-7-6-10-21(17)18(22)23-19(2,3)4;1-4(2)5(6(9)10)8-7(11)12-3/h1,8-9,11-12,16-17H,6-7,10H2,2-4H3,(H,21,22)(H,23,26);1,8-9,11,17H,6-7,10,12H2,2-4H3;4-5H,1-3H3,(H,8,11)(H,9,10)/t16-,17-;17-;5-/m000/s1
• InChIKey: RGARNJAYHQETDF-NCZKWHCZSA-N
• XLogP: 6.74
• TPSA: 204.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.02
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160615539) is tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)OC(C)(C)C)=N2.C#Cc1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c2c1.COC(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RGARNJAYHQETDF-NCZKWHCZSA-N. The full InChI is InChI=1S/C20H24N4O3.C19H22N2O2.C7H13NO4/c1-5-13-8-9-14-15(11-13)22-18(21-14)16-7-6-10-24(16)19(25)17(12(2)3)23-20(26)27-4;1-5-13-8-9-15-14(11-13)12-16(20-15)17-7-6-10-21(17)18(22)23-19(2,3)4;1-4(2)5(6(9)10)8-7(11)12-3/h1,8-9,11-12,16-17H,6-7,10H2,2-4H3,(H,21,22)(H,23,26);1,8-9,11,17H,6-7,10,12H2,2-4H3;4-5H,1-3H3,(H,8,11)(H,9,10)/t16-,17-;17-;5-/m000/s1.

What are the key properties of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 854.02 g/mol, XLogP of 6.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160615539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).