tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C39H46N8O5 — CID 70145351

About tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70145351) has the molecular formula C39H46N8O5 and a molecular weight of 706.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70145351
• Molecular Formula: C39H46N8O5
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.36
• IUPAC Name: tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C39H46N8O5/c1-22(2)33(45-37(49)51-6)36(48)46-17-7-10-32(46)35-42-27-15-12-24(20-29(27)43-35)23-11-14-26-25(19-23)13-16-28(41-26)30-21-40-34(44-30)31-9-8-18-47(31)38(50)52-39(3,4)5/h11-16,19-22,31-33H,7-10,17-18H2,1-6H3,(H,40,44)(H,42,43)(H,45,49)/t31-,32-,33-/m0/s1
• InChIKey: ZRRTWTQUXWAXTO-ZDCRTTOTSA-N
• XLogP: 7.28
• TPSA: 158.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.85
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70145351) is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ZRRTWTQUXWAXTO-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H46N8O5/c1-22(2)33(45-37(49)51-6)36(48)46-17-7-10-32(46)35-42-27-15-12-24(20-29(27)43-35)23-11-14-26-25(19-23)13-16-28(41-26)30-21-40-34(44-30)31-9-8-18-47(31)38(50)52-39(3,4)5/h11-16,19-22,31-33H,7-10,17-18H2,1-6H3,(H,40,44)(H,42,43)(H,45,49)/t31-,32-,33-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 706.85 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70145351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).