methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C33H38N8O4 — CID 134571020

About methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 134571020) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 134571020
• Molecular Formula: C33H38N8O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.30
• IUPAC Name: methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5nc([C@@H]6CCCN6C)[nH]c5c4)nc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C33H38N8O4/c1-18(2)28(39-33(43)44-4)32(42)41-14-6-8-26(41)29-34-17-24(37-29)19-10-12-27-23(15-19)38-31(45-27)20-9-11-21-22(16-20)36-30(35-21)25-7-5-13-40(25)3/h9-12,15-18,25-26,28H,5-8,13-14H2,1-4H3,(H,34,37)(H,35,36)(H,39,43)/t25-,26-,28?/m0/s1
• InChIKey: YRBOWLFMVFCBMK-QIELNMHASA-N
• XLogP: 5.57
• TPSA: 145.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 134571020) is methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5nc([C@@H]6CCCN6C)[nH]c5c4)nc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is YRBOWLFMVFCBMK-QIELNMHASA-N. The full InChI is InChI=1S/C33H38N8O4/c1-18(2)28(39-33(43)44-4)32(42)41-14-6-8-26(41)29-34-17-24(37-29)19-10-12-27-23(15-19)38-31(45-27)20-9-11-21-22(16-20)36-30(35-21)25-7-5-13-40(25)3/h9-12,15-18,25-26,28H,5-8,13-14H2,1-4H3,(H,34,37)(H,35,36)(H,39,43)/t25-,26-,28?/m0/s1.

What are the key properties of methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 610.72 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzoxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134571020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).