methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H54N8O6 — CID 118566042

About methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118566042) has the molecular formula C49H54N8O6 and a molecular weight of 851.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118566042
• Molecular Formula: C49H54N8O6
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.42
• IUPAC Name: methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1CC(c2nc3c(ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)C7CC7)c7ccccc7)[nH]6)cc5)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C49H54N8O6/c1-28(2)41(55-49(61)63-4)47(59)57-26-29(27-62-3)23-40(57)45-51-37-21-19-35-24-34(18-20-36(35)43(37)53-45)30-12-14-31(15-13-30)38-25-50-44(52-38)39-11-8-22-56(39)48(60)42(32-9-6-5-7-10-32)54-46(58)33-16-17-33/h5-7,9-10,12-15,18-21,24-25,28-29,33,39-42H,8,11,16-17,22-23,26-27H2,1-4H3,(H,50,52)(H,51,53)(H,54,58)(H,55,61)/t29-,39-,40?,41-,42+/m0/s1
• InChIKey: QLAVUMOZWFAEOG-HREHFBPKSA-N
• XLogP: 7.62
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118566042) is methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@H]1CC(c2nc3c(ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)C7CC7)c7ccccc7)[nH]6)cc5)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QLAVUMOZWFAEOG-HREHFBPKSA-N. The full InChI is InChI=1S/C49H54N8O6/c1-28(2)41(55-49(61)63-4)47(59)57-26-29(27-62-3)23-40(57)45-51-37-21-19-35-24-34(18-20-36(35)43(37)53-45)30-12-14-31(15-13-30)38-25-50-44(52-38)39-11-8-22-56(39)48(60)42(32-9-6-5-7-10-32)54-46(58)33-16-17-33/h5-7,9-10,12-15,18-21,24-25,28-29,33,39-42H,8,11,16-17,22-23,26-27H2,1-4H3,(H,50,52)(H,51,53)(H,54,58)(H,55,61)/t29-,39-,40?,41-,42+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.02 g/mol, XLogP of 7.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118566042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).