phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C59H66N8O6S — CID 71487673

About phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71487673) has the molecular formula C59H66N8O6S and a molecular weight of 1015.29 g/mol. Its IUPAC name is phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71487673
• Molecular Formula: C59H66N8O6S
• Molecular Weight: 1015.29 g/mol
• Exact Mass: 1014.48
• IUPAC Name: phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1nc(C2CCCN2C(=O)[C@H](NC(=O)Oc2ccccc2)C(C)C)[nH]c1/C=C\Cc1ccc(-c2ccc3nc(C4CCCN4C(=O)[C@H](NC(=O)Oc4ccccc4)C(C)C)[nH]c3c2)c2c1SC1(CCCC1)C2
• InChI: InChI=1S/C59H66N8O6S/c1-6-44-45(61-53(60-44)48-24-16-32-66(48)55(68)50(36(2)3)64-57(70)72-40-19-9-7-10-20-40)23-15-18-38-26-28-42(43-35-59(74-52(38)43)30-13-14-31-59)39-27-29-46-47(34-39)63-54(62-46)49-25-17-33-67(49)56(69)51(37(4)5)65-58(71)73-41-21-11-8-12-22-41/h6-12,15,19-23,26-29,34,36-37,48-51H,1,13-14,16-18,24-25,30-33,35H2,2-5H3,(H,60,61)(H,62,63)(H,64,70)(H,65,71)/b23-15-/t48?,49?,50-,51-/m1/s1
• InChIKey: CZXITPKOQOVFTM-PYBKLLJISA-N
• XLogP: 11.77
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.29
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71487673) is phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1nc(C2CCCN2C(=O)[C@H](NC(=O)Oc2ccccc2)C(C)C)[nH]c1/C=C\Cc1ccc(-c2ccc3nc(C4CCCN4C(=O)[C@H](NC(=O)Oc4ccccc4)C(C)C)[nH]c3c2)c2c1SC1(CCCC1)C2.

What is the InChIKey of phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CZXITPKOQOVFTM-PYBKLLJISA-N. The full InChI is InChI=1S/C59H66N8O6S/c1-6-44-45(61-53(60-44)48-24-16-32-66(48)55(68)50(36(2)3)64-57(70)72-40-19-9-7-10-20-40)23-15-18-38-26-28-42(43-35-59(74-52(38)43)30-13-14-31-59)39-27-29-46-47(34-39)63-54(62-46)49-25-17-33-67(49)56(69)51(37(4)5)65-58(71)73-41-21-11-8-12-22-41/h6-12,15,19-23,26-29,34,36-37,48-51H,1,13-14,16-18,24-25,30-33,35H2,2-5H3,(H,60,61)(H,62,63)(H,64,70)(H,65,71)/b23-15-/t48?,49?,50-,51-/m1/s1.

What are the key properties of phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1015.29 g/mol, XLogP of 11.77, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2R)-1-[2-[4-ethenyl-5-[(Z)-3-[4-[2-[1-[(2R)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]prop-1-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71487673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).