[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

C54H65N11O8 — CID 87378857

About [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87378857) has the molecular formula C54H65N11O8 and a molecular weight of 996.18 g/mol. Its IUPAC name is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87378857
• Molecular Formula: C54H65N11O8
• Molecular Weight: 996.18 g/mol
• Exact Mass: 995.50
• IUPAC Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]5)cc4)n3-c3ccc(N4CCCCC4)nc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C54H65N11O8/c1-33(71-4)47(60-53(68)73-6)51(66)63-28-10-12-44(63)49-56-31-40(58-49)35-14-18-37(19-15-35)42-23-24-43(65(42)39-22-25-46(55-30-39)62-26-8-7-9-27-62)38-20-16-36(17-21-38)41-32-57-50(59-41)45-13-11-29-64(45)52(67)48(34(2)72-5)61(3)54(69)70/h14-25,30-34,44-45,47-48H,7-13,26-29H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,69,70)/t33-,34-,44+,45+,47+,48+/m1/s1
• InChIKey: AEYPXUXJEZTRFS-WQHMFETPSA-N
• XLogP: 8.08
• TPSA: 216.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.18
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (CID 87378857) is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]5)cc4)n3-c3ccc(N4CCCCC4)nc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is AEYPXUXJEZTRFS-WQHMFETPSA-N. The full InChI is InChI=1S/C54H65N11O8/c1-33(71-4)47(60-53(68)73-6)51(66)63-28-10-12-44(63)49-56-31-40(58-49)35-14-18-37(19-15-35)42-23-24-43(65(42)39-22-25-46(55-30-39)62-26-8-7-9-27-62)38-20-16-36(17-21-38)41-32-57-50(59-41)45-13-11-29-64(45)52(67)48(34(2)72-5)61(3)54(69)70/h14-25,30-34,44-45,47-48H,7-13,26-29H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,69,70)/t33-,34-,44+,45+,47+,48+/m1/s1.

What are the key properties of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 996.18 g/mol, XLogP of 8.08, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-(6-piperidin-1-yl-3-pyridinyl)pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87378857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).