methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate

C43H51N7O8 — CID 159437946

About methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate

methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate (PubChem CID 159437946) has the molecular formula C43H51N7O8 and a molecular weight of 793.92 g/mol. Its IUPAC name is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
• PubChem CID: 159437946
• Molecular Formula: C43H51N7O8
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.38
• IUPAC Name: methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN(C(=O)OC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C43H51N7O8/c1-25(2)37(46-41(53)56-5)39(51)49-18-8-9-35(49)33-19-31(21-44-33)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-20-34(45-22-32)36-23-48(43(55)58-7)24-50(36)40(52)38(26(3)4)47-42(54)57-6/h8-17,21-22,25-26,35-38H,18-20,23-24H2,1-7H3,(H,46,53)(H,47,54)/t35-,36-,37-,38-/m0/s1
• InChIKey: RDTCNMWZIUYFEY-ZQWQDMLBSA-N
• XLogP: 5.49
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate (CID 159437946) is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate.

What is the SMILES notation for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The canonical SMILES for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN(C(=O)OC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The InChIKey is RDTCNMWZIUYFEY-ZQWQDMLBSA-N. The full InChI is InChI=1S/C43H51N7O8/c1-25(2)37(46-41(53)56-5)39(51)49-18-8-9-35(49)33-19-31(21-44-33)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-20-34(45-22-32)36-23-48(43(55)58-7)24-50(36)40(52)38(26(3)4)47-42(54)57-6/h8-17,21-22,25-26,35-38H,18-20,23-24H2,1-7H3,(H,46,53)(H,47,54)/t35-,36-,37-,38-/m0/s1.

What are the key properties of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate has a molecular weight of 793.92 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 159437946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).