methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H54N8O7 — CID 67949667

About methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 67949667) has the molecular formula C46H54N8O7 and a molecular weight of 830.99 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 67949667
• Molecular Formula: C46H54N8O7
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.41
• IUPAC Name: methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]c5c4)ccc3c2)[nH]1)C1CCCC1
• InChI: InChI=1S/C46H54N8O7/c1-59-45(57)51-39(27-8-3-4-9-27)43(55)53-19-7-12-37(53)41-47-25-36(50-41)33-16-15-29-22-30(13-14-31(29)23-33)32-17-18-34-35(24-32)49-42(48-34)38-26-61-21-20-54(38)44(56)40(52-46(58)60-2)28-10-5-6-11-28/h13-18,22-25,27-28,37-40H,3-12,19-21,26H2,1-2H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t37-,38-,39-,40-/m0/s1
• InChIKey: DASQCQZVKVSJGX-YKKXUYLKSA-N
• XLogP: 7.17
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 67949667) is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]c5c4)ccc3c2)[nH]1)C1CCCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is DASQCQZVKVSJGX-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H54N8O7/c1-59-45(57)51-39(27-8-3-4-9-27)43(55)53-19-7-12-37(53)41-47-25-36(50-41)33-16-15-29-22-30(13-14-31(29)23-33)32-17-18-34-35(24-32)49-42(48-34)38-26-61-21-20-54(38)44(56)40(52-46(58)60-2)28-10-5-6-11-28/h13-18,22-25,27-28,37-40H,3-12,19-21,26H2,1-2H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t37-,38-,39-,40-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 830.99 g/mol, XLogP of 7.17, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 67949667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).