methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C47H56N6O8 — CID 160610659

About methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 160610659) has the molecular formula C47H56N6O8 and a molecular weight of 833.00 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 160610659
• Molecular Formula: C47H56N6O8
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.42
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C(=O)O3)cc2)C1)C(C)C
• InChI: InChI=1S/C47H56N6O8/c1-25(2)33(22-39(54)59-5)44(55)52-19-7-9-36(52)34-21-29(23-48-34)27-11-13-28(14-12-27)30-15-16-31(40-32-17-18-38(41(30)40)61-46(32)57)35-24-49-43(50-35)37-10-8-20-53(37)45(56)42(26(3)4)51-47(58)60-6/h11-16,23-26,32-33,36-38,42H,7-10,17-22H2,1-6H3,(H,49,50)(H,51,58)/t32?,33-,36-,37+,38?,42+/m0/s1
• InChIKey: DAWYMOIHENASBQ-CHWJKCMKSA-N
• XLogP: 7.28
• TPSA: 172.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 160610659) is methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C(=O)O3)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is DAWYMOIHENASBQ-CHWJKCMKSA-N. The full InChI is InChI=1S/C47H56N6O8/c1-25(2)33(22-39(54)59-5)44(55)52-19-7-9-36(52)34-21-29(23-48-34)27-11-13-28(14-12-27)30-15-16-31(40-32-17-18-38(41(30)40)61-46(32)57)35-24-49-43(50-35)37-10-8-20-53(37)45(56)42(26(3)4)51-47(58)60-6/h11-16,23-26,32-33,36-38,42H,7-10,17-22H2,1-6H3,(H,49,50)(H,51,58)/t32?,33-,36-,37+,38?,42+/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 833.00 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[3-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160610659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).