tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate

C45H51F2N5O3 — CID 58490390

About tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 58490390) has the molecular formula C45H51F2N5O3 and a molecular weight of 747.93 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 58490390
• Molecular Formula: C45H51F2N5O3
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.40
• IUPAC Name: tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CCN(CC)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](F)CN5C(=O)OC(C)(C)C)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C45H51F2N5O3/c1-6-50(7-2)42(33-11-9-8-10-12-33)43(53)51-27-36(46)23-40(51)38-21-34(25-48-38)31-17-13-29(14-18-31)30-15-19-32(20-16-30)35-22-39(49-26-35)41-24-37(47)28-52(41)44(54)55-45(3,4)5/h8-20,25-26,36-37,40-42H,6-7,21-24,27-28H2,1-5H3/t36-,37-,40-,41-,42+/m0/s1
• InChIKey: AOPLIXOPCUQTJB-UQEXMMSVSA-N
• XLogP: 9.09
• TPSA: 77.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 58490390) is tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate is CCN(CC)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](F)CN5C(=O)OC(C)(C)C)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is AOPLIXOPCUQTJB-UQEXMMSVSA-N. The full InChI is InChI=1S/C45H51F2N5O3/c1-6-50(7-2)42(33-11-9-8-10-12-33)43(53)51-27-36(46)23-40(51)38-21-34(25-48-38)31-17-13-29(14-18-31)30-15-19-32(20-16-30)35-22-39(49-26-35)41-24-37(47)28-52(41)44(54)55-45(3,4)5/h8-20,25-26,36-37,40-42H,6-7,21-24,27-28H2,1-5H3/t36-,37-,40-,41-,42+/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 747.93 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58490390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).