tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

C41H52N6O6 — CID 157352390

About tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 157352390) has the molecular formula C41H52N6O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 157352390
• Molecular Formula: C41H52N6O6
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.39
• IUPAC Name: tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C41H52N6O6/c1-25(2)36(45-39(49)52-7)38(48)46-18-8-9-34(46)32-20-31(21-42-32)29-12-10-27(11-13-29)28-14-16-30(17-15-28)33-22-43-37(44-33)35-19-26(24-51-6)23-47(35)40(50)53-41(3,4)5/h10-17,21-22,25-26,34-36H,8-9,18-20,23-24H2,1-7H3,(H,43,44)(H,45,49)/t26-,34-,35-,36-/m0/s1
• InChIKey: YFAFNOMFLQPWRC-IYPAWSPHSA-N
• XLogP: 7.25
• TPSA: 138.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 157352390) is tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is YFAFNOMFLQPWRC-IYPAWSPHSA-N. The full InChI is InChI=1S/C41H52N6O6/c1-25(2)36(45-39(49)52-7)38(48)46-18-8-9-34(46)32-20-31(21-42-32)29-12-10-27(11-13-29)28-14-16-30(17-15-28)33-22-43-37(44-33)35-19-26(24-51-6)23-47(35)40(50)53-41(3,4)5/h10-17,21-22,25-26,34-36H,8-9,18-20,23-24H2,1-7H3,(H,43,44)(H,45,49)/t26-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 724.90 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 157352390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).