methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C58H64N8O7 — CID 139299605

About methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 139299605) has the molecular formula C58H64N8O7 and a molecular weight of 985.20 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 139299605
• Molecular Formula: C58H64N8O7
• Molecular Weight: 985.20 g/mol
• Exact Mass: 984.49
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: C=C(/C=C(\C=C/C)C1CCC1)[C@@H](NC(=O)OC)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c4)ccc32)[nH]1
• InChI: InChI=1S/C58H64N8O7/c1-5-8-36(34-9-6-10-34)27-33(2)49(63-57(69)71-3)56(68)66-44-19-16-43(31-44)52(66)54-60-46-21-18-41-29-40(17-20-45(41)51(46)62-54)37-12-13-39-30-42(15-14-38(39)28-37)47-32-59-53(61-47)48-11-7-24-65(48)55(67)50(64-58(70)72-4)35-22-25-73-26-23-35/h5,8,12-15,17-18,20-21,27-30,32,34-35,43-44,48-50,52H,2,6-7,9-11,16,19,22-26,31H2,1,3-4H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/b8-5-,36-27+/t43-,44+,48-,49+,50-,52-/m0/s1
• InChIKey: MSVSNOSFFRXOCI-RBCNTDALSA-N
• XLogP: 10.38
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.20
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 139299605) is methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is C=C(/C=C(\C=C/C)C1CCC1)[C@@H](NC(=O)OC)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is MSVSNOSFFRXOCI-RBCNTDALSA-N. The full InChI is InChI=1S/C58H64N8O7/c1-5-8-36(34-9-6-10-34)27-33(2)49(63-57(69)71-3)56(68)66-44-19-16-43(31-44)52(66)54-60-46-21-18-41-29-40(17-20-45(41)51(46)62-54)37-12-13-39-30-42(15-14-38(39)28-37)47-32-59-53(61-47)48-11-7-24-65(48)55(67)50(64-58(70)72-4)35-22-25-73-26-23-35/h5,8,12-15,17-18,20-21,27-30,32,34-35,43-44,48-50,52H,2,6-7,9-11,16,19,22-26,31H2,1,3-4H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/b8-5-,36-27+/t43-,44+,48-,49+,50-,52-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 985.20 g/mol, XLogP of 10.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(1R,3S,4S)-2-[(2R,4Z,6Z)-5-cyclobutyl-2-(methoxycarbonylamino)-3-methylideneocta-4,6-dienoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 139299605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).