tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate

C46H59N7O8 — CID 59610751

About tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate

tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate (PubChem CID 59610751) has the molecular formula C46H59N7O8 and a molecular weight of 838.02 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
• PubChem CID: 59610751
• Molecular Formula: C46H59N7O8
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.44
• IUPAC Name: tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN(C(=O)OC(C)(C)C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C46H59N7O8/c1-27(2)39(49-43(56)59-8)41(54)52-20-10-11-37(52)35-21-33(23-47-35)31-16-12-29(13-17-31)30-14-18-32(19-15-30)34-22-36(48-24-34)38-25-51(45(58)61-46(5,6)7)26-53(38)42(55)40(28(3)4)50-44(57)60-9/h12-19,23-24,27-28,37-40H,10-11,20-22,25-26H2,1-9H3,(H,49,56)(H,50,57)/t37-,38-,39-,40-/m0/s1
• InChIKey: WXVLEZXECHPZHP-YKKXUYLKSA-N
• XLogP: 6.88
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	6.88
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 tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate (CID 59610751) is tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN(C(=O)OC(C)(C)C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

The InChIKey is WXVLEZXECHPZHP-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H59N7O8/c1-27(2)39(49-43(56)59-8)41(54)52-20-10-11-37(52)35-21-33(23-47-35)31-16-12-29(13-17-31)30-14-18-32(19-15-30)34-22-36(48-24-34)38-25-51(45(58)61-46(5,6)7)26-53(38)42(55)40(28(3)4)50-44(57)60-9/h12-19,23-24,27-28,37-40H,10-11,20-22,25-26H2,1-9H3,(H,49,56)(H,50,57)/t37-,38-,39-,40-/m0/s1.

What are the key properties of tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate?

tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate has a molecular weight of 838.02 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 59610751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).