methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H58N8O6 — CID 146518570

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146518570) has the molecular formula C50H58N8O6 and a molecular weight of 867.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146518570
• Molecular Formula: C50H58N8O6
• Molecular Weight: 867.06 g/mol
• Exact Mass: 866.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(/C=C\C=C/C)[C@@H](NC(=O)C1CC1)C(=O)N1C[C@@H](COC)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1
• InChI: InChI=1S/C50H58N8O6/c1-7-8-9-11-30(4)43(55-47(59)34-17-18-34)49(61)58-27-31(28-63-5)24-41(58)45-51-26-39(53-45)33-15-13-32(14-16-33)35-19-21-37-36(25-35)20-22-38-44(37)54-46(52-38)40-12-10-23-57(40)48(60)42(29(2)3)56-50(62)64-6/h7-9,11,13-16,19-22,25-26,29,31,34,40-43H,4,10,12,17-18,23-24,27-28H2,1-3,5-6H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/b8-7-,11-9-/t31-,40-,41-,42-,43+/m0/s1
• InChIKey: SKCQRIHOAJQKRK-ALELAPQMSA-N
• XLogP: 7.94
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.06
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146518570) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(/C=C\C=C/C)[C@@H](NC(=O)C1CC1)C(=O)N1C[C@@H](COC)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SKCQRIHOAJQKRK-ALELAPQMSA-N. The full InChI is InChI=1S/C50H58N8O6/c1-7-8-9-11-30(4)43(55-47(59)34-17-18-34)49(61)58-27-31(28-63-5)24-41(58)45-51-26-39(53-45)33-15-13-32(14-16-33)35-19-21-37-36(25-35)20-22-38-44(37)54-46(52-38)40-12-10-23-57(40)48(60)42(29(2)3)56-50(62)64-6/h7-9,11,13-16,19-22,25-26,29,31,34,40-43H,4,10,12,17-18,23-24,27-28H2,1-3,5-6H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/b8-7-,11-9-/t31-,40-,41-,42-,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 867.06 g/mol, XLogP of 7.94, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S,4S)-1-[(2R,4Z,6Z)-2-(cyclopropanecarbonylamino)-3-methylideneocta-4,6-dienoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146518570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).