methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H54N8O6S2 — CID 123304075

About methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123304075) has the molecular formula C49H54N8O6S2 and a molecular weight of 915.16 g/mol. Its IUPAC name is methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123304075
• Molecular Formula: C49H54N8O6S2
• Molecular Weight: 915.16 g/mol
• Exact Mass: 914.36
• IUPAC Name: methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: [H]/N=C(\CNCC1CCCN1C(=O)C(NC(=O)OC)c1ccccc1)c1ccc(-c2cc3sc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)cc1
• InChI: InChI=1S/C49H54N8O6S2/c1-29(2)43(54-48(60)62-3)46(58)57-23-9-13-38(57)45-52-28-37(53-45)31-16-20-33(21-17-31)40-25-42-41(65-40)24-39(64-42)32-18-14-30(15-19-32)36(50)27-51-26-35-12-8-22-56(35)47(59)44(55-49(61)63-4)34-10-6-5-7-11-34/h5-7,10-11,14-21,24-25,28-29,35,38,43-44,50-51H,8-9,12-13,22-23,26-27H2,1-4H3,(H,52,53)(H,54,60)(H,55,61)/b50-36+
• InChIKey: QHBUXBLKNFSUDK-MRUZTVASSA-N
• XLogP: 8.78
• TPSA: 181.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.16
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123304075) is methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is [H]/N=C(\CNCC1CCCN1C(=O)C(NC(=O)OC)c1ccccc1)c1ccc(-c2cc3sc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)cc1.

What is the InChIKey of methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is QHBUXBLKNFSUDK-MRUZTVASSA-N. The full InChI is InChI=1S/C49H54N8O6S2/c1-29(2)43(54-48(60)62-3)46(58)57-23-9-13-38(57)45-52-28-37(53-45)31-16-20-33(21-17-31)40-25-42-41(65-40)24-39(64-42)32-18-14-30(15-19-32)36(50)27-51-26-35-12-8-22-56(35)47(59)44(55-49(61)63-4)34-10-6-5-7-11-34/h5-7,10-11,14-21,24-25,28-29,35,38,43-44,50-51H,8-9,12-13,22-23,26-27H2,1-4H3,(H,52,53)(H,54,60)(H,55,61)/b50-36+.

What are the key properties of methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 915.16 g/mol, XLogP of 8.78, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[[[2-imino-2-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123304075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).