methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H53N7O4 — CID 157304117

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157304117) has the molecular formula C47H53N7O4 and a molecular weight of 779.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157304117
• Molecular Formula: C47H53N7O4
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C5CC5)C4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C47H53N7O4/c1-27(2)42(53-47(57)58-3)46(56)54-21-5-7-39(54)44-50-26-38(52-44)31-14-12-29(13-15-31)28-8-10-30(11-9-28)36-23-37(49-25-36)40-33-18-19-34(22-33)41(40)45(55)51-24-35-6-4-20-48-43(35)32-16-17-32/h4,6,8-15,20,25-27,32-34,39-42H,5,7,16-19,21-24H2,1-3H3,(H,50,52)(H,51,55)(H,53,57)/t33?,34?,39-,40-,41+,42-/m0/s1
• InChIKey: JOWCPYMCCGNCRI-LOBPQIGPSA-N
• XLogP: 8.22
• TPSA: 141.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157304117) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C5CC5)C4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JOWCPYMCCGNCRI-LOBPQIGPSA-N. The full InChI is InChI=1S/C47H53N7O4/c1-27(2)42(53-47(57)58-3)46(56)54-21-5-7-39(54)44-50-26-38(52-44)31-14-12-29(13-15-31)28-8-10-30(11-9-28)36-23-37(49-25-36)40-33-18-19-34(22-33)41(40)45(55)51-24-35-6-4-20-48-43(35)32-16-17-32/h4,6,8-15,20,25-27,32-34,39-42H,5,7,16-19,21-24H2,1-3H3,(H,50,52)(H,51,55)(H,53,57)/t33?,34?,39-,40-,41+,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 779.99 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157304117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).