methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C42H46N8O7 — CID 123616397

About methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123616397) has the molecular formula C42H46N8O7 and a molecular weight of 774.88 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123616397
• Molecular Formula: C42H46N8O7
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.35
• IUPAC Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)cc4)cc3c2)[nH]1)C1CC1
• InChI: InChI=1S/C42H46N8O7/c1-55-41(53)47-35(25-11-12-25)39(51)49-17-3-5-31(49)37-43-21-29(45-37)23-7-9-24(10-8-23)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-6-4-18-50(32)40(52)36(26-13-14-26)48-42(54)56-2/h7-10,15-16,19-22,25-26,31-32,35-36H,3-6,11-14,17-18H2,1-2H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32?,35-,36-/m0/s1
• InChIKey: GBWCBDMHXUDBNJ-UZRMTJDSSA-N
• XLogP: 6.48
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123616397) is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)cc4)cc3c2)[nH]1)C1CC1.

What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is GBWCBDMHXUDBNJ-UZRMTJDSSA-N. The full InChI is InChI=1S/C42H46N8O7/c1-55-41(53)47-35(25-11-12-25)39(51)49-17-3-5-31(49)37-43-21-29(45-37)23-7-9-24(10-8-23)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-6-4-18-50(32)40(52)36(26-13-14-26)48-42(54)56-2/h7-10,15-16,19-22,25-26,31-32,35-36H,3-6,11-14,17-18H2,1-2H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32?,35-,36-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 774.88 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123616397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).