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

C40H54N8O8 — CID 67545565

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

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67545565) has the molecular formula C40H54N8O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-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-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67545565
• Molecular Formula: C40H54N8O8
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.41
• IUPAC Name: [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-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(C2=CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]4)cc3)CC2)[nH]1)C(C)OC
• InChI: InChI=1S/C40H54N8O8/c1-23(54-4)33(45-39(51)56-6)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(2)55-5)46(3)40(52)53/h13-15,17-18,21-25,31-34H,7-12,16,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,52,53)/t23?,24-,25?,31+,32+,33+,34+/m1/s1
• InChIKey: NCRWWUDLMDMBHR-ZDDKPUSRSA-N
• XLogP: 5.25
• TPSA: 195.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-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-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid (CID 67545565) is [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-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-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-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-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-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(C2=CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]4)cc3)CC2)[nH]1)C(C)OC.

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

The InChIKey is NCRWWUDLMDMBHR-ZDDKPUSRSA-N. The full InChI is InChI=1S/C40H54N8O8/c1-23(54-4)33(45-39(51)56-6)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(2)55-5)46(3)40(52)53/h13-15,17-18,21-25,31-34H,7-12,16,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,52,53)/t23?,24-,25?,31+,32+,33+,34+/m1/s1.

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

[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 774.92 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohex-3-en-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67545565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).