methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C50H54N8O8 — CID 67682716

About methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 67682716) has the molecular formula C50H54N8O8 and a molecular weight of 895.03 g/mol. Its IUPAC name is methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 67682716
• Molecular Formula: C50H54N8O8
• Molecular Weight: 895.03 g/mol
• Exact Mass: 894.41
• IUPAC Name: methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H]1CC[C@@H](c2nc3ccc(-c4ccc5c(c4)COc4cc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)OC)[C@@H](C)OC)[nH]6)ccc4-5)cc3[nH]2)N1C(=O)[C@H](NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C50H54N8O8/c1-6-34-17-21-41(58(34)48(60)44(56-50(62)65-5)29-11-8-7-9-12-29)46-52-37-20-16-31(24-38(37)53-46)30-14-18-35-33(23-30)27-66-42-25-32(15-19-36(35)42)39-26-51-45(54-39)40-13-10-22-57(40)47(59)43(28(2)63-3)55-49(61)64-4/h7-9,11-12,14-16,18-20,23-26,28,34,40-41,43-44H,6,10,13,17,21-22,27H2,1-5H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t28-,34-,40+,41+,43?,44-/m1/s1
• InChIKey: KTZCUOVLUIOMOC-VLGHITOYSA-N
• XLogP: 8.14
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.03
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 67682716) is methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CC[C@@H]1CC[C@@H](c2nc3ccc(-c4ccc5c(c4)COc4cc(-c6cnc([C@@H]7CCCN7C(=O)C(NC(=O)OC)[C@@H](C)OC)[nH]6)ccc4-5)cc3[nH]2)N1C(=O)[C@H](NC(=O)OC)c1ccccc1.

What is the InChIKey of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is KTZCUOVLUIOMOC-VLGHITOYSA-N. The full InChI is InChI=1S/C50H54N8O8/c1-6-34-17-21-41(58(34)48(60)44(56-50(62)65-5)29-11-8-7-9-12-29)46-52-37-20-16-31(24-38(37)53-46)30-14-18-35-33(23-30)27-66-42-25-32(15-19-36(35)42)39-26-51-45(54-39)40-13-10-22-57(40)47(59)43(28(2)63-3)55-49(61)64-4/h7-9,11-12,14-16,18-20,23-26,28,34,40-41,43-44H,6,10,13,17,21-22,27H2,1-5H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t28-,34-,40+,41+,43?,44-/m1/s1.

What are the key properties of methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 895.03 g/mol, XLogP of 8.14, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-1-[(2S)-2-[5-[8-[2-[(2S,5R)-5-ethyl-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67682716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).