methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate

C45H54N8O5 — CID 58490622

About methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate

methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate (PubChem CID 58490622) has the molecular formula C45H54N8O5 and a molecular weight of 786.98 g/mol. Its IUPAC name is methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate
• PubChem CID: 58490622
• Molecular Formula: C45H54N8O5
• Molecular Weight: 786.98 g/mol
• Exact Mass: 786.42
• IUPAC Name: methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1ccccn1)C(C)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1
• InChI: InChI=1S/C45H54N8O5/c1-28(2)41(51-45(56)58-5)43(54)53-23-8-11-39(53)37-24-34(26-47-37)32-15-13-30(14-16-32)31-17-19-33(20-18-31)38-27-48-42(49-38)40-12-9-22-52(40)29(3)36(50-44(55)57-4)25-35-10-6-7-21-46-35/h6-7,10,13-21,26-29,36,39-41H,8-9,11-12,22-25H2,1-5H3,(H,48,49)(H,50,55)(H,51,56)/t29?,36-,39-,40-,41-/m0/s1
• InChIKey: QJZNLTCAKITXQL-XLLDRVLISA-N
• XLogP: 7.19
• TPSA: 154.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.98
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate (CID 58490622) is methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccn1)C(C)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate?

The InChIKey is QJZNLTCAKITXQL-XLLDRVLISA-N. The full InChI is InChI=1S/C45H54N8O5/c1-28(2)41(51-45(56)58-5)43(54)53-23-8-11-39(53)37-24-34(26-47-37)32-15-13-30(14-16-32)31-17-19-33(20-18-31)38-27-48-42(49-38)40-12-9-22-52(40)29(3)36(50-44(55)57-4)25-35-10-6-7-21-46-35/h6-7,10,13-21,26-29,36,39-41H,8-9,11-12,22-25H2,1-5H3,(H,48,49)(H,50,55)(H,51,56)/t29?,36-,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate?

methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate has a molecular weight of 786.98 g/mol, XLogP of 7.19, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-pyridin-2-ylbutan-2-yl]carbamate is sourced from PubChem (CID 58490622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).