methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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

C50H60N8O7 — CID 163714676

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 163714676) has the molecular formula C50H60N8O7 and a molecular weight of 885.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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: 163714676
• Molecular Formula: C50H60N8O7
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.46
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](COCC8CCC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C50H60N8O7/c1-27(2)41(55-49(61)63-5)47(59)57-20-8-11-39(57)45-51-37-18-14-33-22-31(12-16-35(33)43(37)53-45)32-13-17-36-34(23-32)15-19-38-44(36)54-46(52-38)40-21-30(26-65-25-29-9-7-10-29)24-58(40)48(60)42(28(3)4)56-50(62)64-6/h12-19,22-23,27-30,39-42H,7-11,20-21,24-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t30-,39+,40+,41+,42+/m1/s1
• InChIKey: KMHRHGBWLASGLX-AWHAOVIZSA-N
• XLogP: 8.54
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 163714676) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](COCC8CCC8)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 KMHRHGBWLASGLX-AWHAOVIZSA-N. The full InChI is InChI=1S/C50H60N8O7/c1-27(2)41(55-49(61)63-5)47(59)57-20-8-11-39(57)45-51-37-18-14-33-22-31(12-16-35(33)43(37)53-45)32-13-17-36-34(23-32)15-19-38-44(36)54-46(52-38)40-21-30(26-65-25-29-9-7-10-29)24-58(40)48(60)42(28(3)4)56-50(62)64-6/h12-19,22-23,27-30,39-42H,7-11,20-21,24-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t30-,39+,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 885.08 g/mol, XLogP of 8.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S,4R)-4-(cyclobutylmethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 163714676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).