methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

C45H57ClN8O3 — CID 173055633

About methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 173055633) has the molecular formula C45H57ClN8O3 and a molecular weight of 793.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
• PubChem CID: 173055633
• Molecular Formula: C45H57ClN8O3
• Molecular Weight: 793.46 g/mol
• Exact Mass: 792.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C.Cl
• InChI: InChI=1S/C45H56N8O3.ClH/c1-27(2)40(51-44(55)56-6)43(54)52-24-8-10-39(52)42-48-33-20-15-30(25-35(33)49-42)38-22-21-37(53(38)32-18-16-31(17-19-32)45(3,4)5)29-13-11-28(12-14-29)36-26-47-41(50-36)34-9-7-23-46-34;/h11-20,25-27,34,37-40,46H,7-10,21-24H2,1-6H3,(H,47,50)(H,48,49)(H,51,55);1H/t34-,37?,38?,39-,40-;/m0./s1
• InChIKey: NKBARNAKWOWJHU-BTTIDIPISA-N
• XLogP: 9.22
• TPSA: 131.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.46
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (CID 173055633) is methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C.Cl.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The InChIKey is NKBARNAKWOWJHU-BTTIDIPISA-N. The full InChI is InChI=1S/C45H56N8O3.ClH/c1-27(2)40(51-44(55)56-6)43(54)52-24-8-10-39(52)42-48-33-20-15-30(25-35(33)49-42)38-22-21-37(53(38)32-18-16-31(17-19-32)45(3,4)5)29-13-11-28(12-14-29)36-26-47-41(50-36)34-9-7-23-46-34;/h11-20,25-27,34,37-40,46H,7-10,21-24H2,1-6H3,(H,47,50)(H,48,49)(H,51,55);1H/t34-,37?,38?,39-,40-;/m0./s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 793.46 g/mol, XLogP of 9.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 173055633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).