methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H46N6O7S — CID 158723882

About methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158723882) has the molecular formula C45H46N6O7S and a molecular weight of 814.97 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 158723882
• Molecular Formula: C45H46N6O7S
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.31
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3cc4sc(C5=CN=C([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)C5)cc4o3)cc2)C1)C(C)C
• InChI: InChI=1S/C45H46N6O7S/c1-26(2)40(48-44(54)56-3)42(52)50-18-8-12-34(50)32-20-30(24-46-32)27-14-16-28(17-15-27)36-22-39-37(58-36)23-38(59-39)31-21-33(47-25-31)35-13-9-19-51(35)43(53)41(49-45(55)57-4)29-10-6-5-7-11-29/h5-8,10-12,14-17,22-26,34-35,40-41H,9,13,18-21H2,1-4H3,(H,48,54)(H,49,55)/t34-,35-,40-,41+/m0/s1
• InChIKey: PZXSOBMJGVEFAU-UNQNYZJASA-N
• XLogP: 7.77
• TPSA: 155.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
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-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 158723882) is methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3cc4sc(C5=CN=C([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)C5)cc4o3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is PZXSOBMJGVEFAU-UNQNYZJASA-N. The full InChI is InChI=1S/C45H46N6O7S/c1-26(2)40(48-44(54)56-3)42(52)50-18-8-12-34(50)32-20-30(24-46-32)27-14-16-28(17-15-27)36-22-39-37(58-36)23-38(59-39)31-21-33(47-25-31)35-13-9-19-51(35)43(53)41(49-45(55)57-4)29-10-6-5-7-11-29/h5-8,10-12,14-17,22-26,34-35,40-41H,9,13,18-21H2,1-4H3,(H,48,54)(H,49,55)/t34-,35-,40-,41+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 814.97 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]furan-5-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158723882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).