methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H48N8O6 — CID 70666475

About methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70666475) has the molecular formula C46H48N8O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70666475
• Molecular Formula: C46H48N8O6
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.37
• IUPAC Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CC7)[nH]c6c5)ccc4c3)cc2[nH]1)C1CC1
• InChI: InChI=1S/C46H48N8O6/c1-59-45(57)51-39(25-7-8-25)43(55)53-19-3-5-37(53)41-47-33-17-15-31(23-35(33)49-41)29-13-11-28-22-30(14-12-27(28)21-29)32-16-18-34-36(24-32)50-42(48-34)38-6-4-20-54(38)44(56)40(26-9-10-26)52-46(58)60-2/h11-18,21-26,37-40H,3-10,19-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t37-,38-,39-,40?/m0/s1
• InChIKey: IZBSROYQZNHIJX-ZWAGVHSNSA-N
• XLogP: 7.52
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70666475) is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CC7)[nH]c6c5)ccc4c3)cc2[nH]1)C1CC1.

What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is IZBSROYQZNHIJX-ZWAGVHSNSA-N. The full InChI is InChI=1S/C46H48N8O6/c1-59-45(57)51-39(25-7-8-25)43(55)53-19-3-5-37(53)41-47-33-17-15-31(23-35(33)49-41)29-13-11-28-22-30(14-12-27(28)21-29)32-16-18-34-36(24-32)50-42(48-34)38-6-4-20-54(38)44(56)40(26-9-10-26)52-46(58)60-2/h11-18,21-26,37-40H,3-10,19-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t37-,38-,39-,40?/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 808.94 g/mol, XLogP of 7.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[6-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70666475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).