methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C45H53N9O8 — CID 46223023

About methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 46223023) has the molecular formula C45H53N9O8 and a molecular weight of 847.97 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 46223023
• Molecular Formula: C45H53N9O8
• Molecular Weight: 847.97 g/mol
• Exact Mass: 847.40
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5c4)ncc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C45H53N9O8/c1-59-44(57)51-38(26-11-17-61-18-12-26)42(55)53-15-3-5-36(53)40-47-25-35(50-40)29-8-7-28-22-33(46-24-31(28)21-29)30-9-10-32-34(23-30)49-41(48-32)37-6-4-16-54(37)43(56)39(52-45(58)60-2)27-13-19-62-20-14-27/h7-10,21-27,36-39H,3-6,11-20H2,1-2H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1
• InChIKey: BWNOLAKUSGHBMR-GTKRZRNESA-N
• XLogP: 5.80
• TPSA: 205.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.97
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 46223023) is methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5c4)ncc3c2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is BWNOLAKUSGHBMR-GTKRZRNESA-N. The full InChI is InChI=1S/C45H53N9O8/c1-59-44(57)51-38(26-11-17-61-18-12-26)42(55)53-15-3-5-36(53)40-47-25-35(50-40)29-8-7-28-22-33(46-24-31(28)21-29)30-9-10-32-34(23-30)49-41(48-32)37-6-4-16-54(37)43(56)39(52-45(58)60-2)27-13-19-62-20-14-27/h7-10,21-27,36-39H,3-6,11-20H2,1-2H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 847.97 g/mol, XLogP of 5.80, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 46223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).