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

C51H54N8O6 — CID 146519337

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

methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146519337) has the molecular formula C51H54N8O6 and a molecular weight of 875.04 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146519337
• Molecular Formula: C51H54N8O6
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.42
• IUPAC Name: methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)[C@H](NC(=O)C2CC2)c2ccccc2)C1
• InChI: InChI=1S/C51H54N8O6/c1-28(2)42(57-51(63)65-4)49(61)58-22-8-11-40(58)46-52-38-20-16-34-24-32(14-18-36(34)44(38)54-46)33-15-19-37-35(25-33)17-21-39-45(37)55-47(53-39)41-23-29(27-64-3)26-59(41)50(62)43(30-9-6-5-7-10-30)56-48(60)31-12-13-31/h5-7,9-10,14-21,24-25,28-29,31,40-43H,8,11-13,22-23,26-27H2,1-4H3,(H,52,54)(H,53,55)(H,56,60)(H,57,63)/t29-,40-,41-,42?,43+/m0/s1
• InChIKey: IIMWYXROROVAHQ-RZUZOGIPSA-N
• XLogP: 8.26
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146519337) is methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)[C@H](NC(=O)C2CC2)c2ccccc2)C1.

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

The InChIKey is IIMWYXROROVAHQ-RZUZOGIPSA-N. The full InChI is InChI=1S/C51H54N8O6/c1-28(2)42(57-51(63)65-4)49(61)58-22-8-11-40(58)46-52-38-20-16-34-24-32(14-18-36(34)44(38)54-46)33-15-19-37-35(25-33)17-21-39-45(37)55-47(53-39)41-23-29(27-64-3)26-59(41)50(62)43(30-9-6-5-7-10-30)56-48(60)31-12-13-31/h5-7,9-10,14-21,24-25,28-29,31,40-43H,8,11-13,22-23,26-27H2,1-4H3,(H,52,54)(H,53,55)(H,56,60)(H,57,63)/t29-,40-,41-,42?,43+/m0/s1.

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

methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 875.04 g/mol, XLogP of 8.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146519337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).