phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C64H68N8O6 — CID 78321703

About phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 78321703) has the molecular formula C64H68N8O6 and a molecular weight of 1045.30 g/mol. Its IUPAC name is phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 78321703
• Molecular Formula: C64H68N8O6
• Molecular Weight: 1045.30 g/mol
• Exact Mass: 1044.53
• IUPAC Name: phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4C3)c3c2C2CCC3C2)[nH]1
• InChI: InChI=1S/C64H68N8O6/c1-35(2)57(69-63(75)77-42-13-7-5-8-14-42)61(73)71-29-11-17-51(71)59-65-34-50(68-59)47-27-26-46(55-40-21-22-41(32-40)56(47)55)45-25-24-44(53-38-19-20-39(31-38)54(45)53)37-23-28-48-49(33-37)67-60(66-48)52-18-12-30-72(52)62(74)58(36(3)4)70-64(76)78-43-15-9-6-10-16-43/h5-10,13-16,23-28,33-36,38-41,51-52,57-58H,11-12,17-22,29-32H2,1-4H3,(H,65,68)(H,66,67)(H,69,75)(H,70,76)/t38?,39?,40?,41?,51-,52-,57-,58-/m0/s1
• InChIKey: AIEYNECCZJOBMK-BHVWRFHKSA-N
• XLogP: 12.97
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.30
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 78321703) is phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4C3)c3c2C2CCC3C2)[nH]1.

What is the InChIKey of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is AIEYNECCZJOBMK-BHVWRFHKSA-N. The full InChI is InChI=1S/C64H68N8O6/c1-35(2)57(69-63(75)77-42-13-7-5-8-14-42)61(73)71-29-11-17-51(71)59-65-34-50(68-59)47-27-26-46(55-40-21-22-41(32-40)56(47)55)45-25-24-44(53-38-19-20-39(31-38)54(45)53)37-23-28-48-49(33-37)67-60(66-48)52-18-12-30-72(52)62(74)58(36(3)4)70-64(76)78-43-15-9-6-10-16-43/h5-10,13-16,23-28,33-36,38-41,51-52,57-58H,11-12,17-22,29-32H2,1-4H3,(H,65,68)(H,66,67)(H,69,75)(H,70,76)/t38?,39?,40?,41?,51-,52-,57-,58-/m0/s1.

What are the key properties of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 1045.30 g/mol, XLogP of 12.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 78321703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).