methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N8O8 — CID 127051397

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127051397) has the molecular formula C47H56N8O8 and a molecular weight of 861.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-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-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 127051397
• Molecular Formula: C47H56N8O8
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-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(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OC/C=C/CCCO7)[nH]5)cc4)cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C47H56N8O8/c1-27(2)40(52-46(58)60-5)44(56)54-18-10-11-36(54)42-48-25-35(51-42)31-16-17-38-32(21-31)22-39(63-38)30-14-12-29(13-15-30)34-24-49-43(50-34)37-23-33-26-55(37)45(57)41(28(3)4)53-47(59)62-20-9-7-6-8-19-61-33/h7,9,12-17,21-22,24-25,27-28,33,36-37,40-41H,6,8,10-11,18-20,23,26H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/b9-7+/t33-,36+,37+,40+,41+/m1/s1
• InChIKey: MJFMZTAINPXBIP-RRXVSGGESA-N
• XLogP: 7.68
• TPSA: 197.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-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-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127051397) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-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-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-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-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-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(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OC/C=C/CCCO7)[nH]5)cc4)cc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MJFMZTAINPXBIP-RRXVSGGESA-N. The full InChI is InChI=1S/C47H56N8O8/c1-27(2)40(52-46(58)60-5)44(56)54-18-10-11-36(54)42-48-25-35(51-42)31-16-17-38-32(21-31)22-39(63-38)30-14-12-29(13-15-30)34-24-49-43(50-34)37-23-33-26-55(37)45(57)41(28(3)4)53-47(59)62-20-9-7-6-8-19-61-33/h7,9,12-17,21-22,24-25,27-28,33,36-37,40-41H,6,8,10-11,18-20,23,26H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/b9-7+/t33-,36+,37+,40+,41+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 861.01 g/mol, XLogP of 7.68, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,8E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-8-en-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127051397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).