methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H68F4N8O6 — CID 89255120

About methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89255120) has the molecular formula C56H68F4N8O6 and a molecular weight of 1025.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89255120
• Molecular Formula: C56H68F4N8O6
• Molecular Weight: 1025.20 g/mol
• Exact Mass: 1024.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C1\C=C(\c2ccc3nc([C@@H]4CC(=C(F)F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4CC(=C(F)F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)CC1
• InChI: InChI=1S/C56H68F4N8O6/c1-11-34-15-17-35(33(8)36-18-20-41-43(23-36)63-51(61-41)45-25-38(49(57)58)27-67(45)53(69)47(29(2)3)65-55(71)73-9)16-13-31(6)12-14-32(7)40(22-34)37-19-21-42-44(24-37)64-52(62-42)46-26-39(50(59)60)28-68(46)54(70)48(30(4)5)66-56(72)74-10/h11,13,16,18-24,29-32,45-48H,12,14-15,17,25-28H2,1-10H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/b16-13-,34-11-,35-33-,40-22+/t31-,32-,45+,46+,47+,48+/m1/s1
• InChIKey: VAEHYVQGUOKDTJ-APPMRLJASA-N
• XLogP: 12.25
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.20
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89255120) is methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C1\C=C(\c2ccc3nc([C@@H]4CC(=C(F)F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4CC(=C(F)F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)CC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VAEHYVQGUOKDTJ-APPMRLJASA-N. The full InChI is InChI=1S/C56H68F4N8O6/c1-11-34-15-17-35(33(8)36-18-20-41-43(23-36)63-51(61-41)45-25-38(49(57)58)27-67(45)53(69)47(29(2)3)65-55(71)73-9)16-13-31(6)12-14-32(7)40(22-34)37-19-21-42-44(24-37)64-52(62-42)46-26-39(50(59)60)28-68(46)54(70)48(30(4)5)66-56(72)74-10/h11,13,16,18-24,29-32,45-48H,12,14-15,17,25-28H2,1-10H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/b16-13-,34-11-,35-33-,40-22+/t31-,32-,45+,46+,47+,48+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1025.20 g/mol, XLogP of 12.25, 10 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)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89255120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).