[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate

C45H49N9O4S — CID 71080268

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate (PubChem CID 71080268) has the molecular formula C45H49N9O4S and a molecular weight of 812.01 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate
• PubChem CID: 71080268
• Molecular Formula: C45H49N9O4S
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.36
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cscn5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H49N9O4S/c1-3-52(4-2)40(33-10-6-5-7-11-33)44(56)54-23-9-13-38(54)42-48-26-36(51-42)32-20-16-30(17-21-32)29-14-18-31(19-15-29)35-25-47-41(50-35)37-12-8-22-53(37)43(55)39(58-45(46)57)24-34-27-59-28-49-34/h5-7,10-11,14-21,25-28,37-40H,3-4,8-9,12-13,22-24H2,1-2H3,(H2,46,57)(H,47,50)(H,48,51)/t37-,38-,39-,40+/m0/s1
• InChIKey: HAIYXFCHTMARKR-IJERZTCISA-N
• XLogP: 7.71
• TPSA: 166.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate (CID 71080268) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cscn5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate?

The InChIKey is HAIYXFCHTMARKR-IJERZTCISA-N. The full InChI is InChI=1S/C45H49N9O4S/c1-3-52(4-2)40(33-10-6-5-7-11-33)44(56)54-23-9-13-38(54)42-48-26-36(51-42)32-20-16-30(17-21-32)29-14-18-31(19-15-29)35-25-47-41(50-35)37-12-8-22-53(37)43(55)39(58-45(46)57)24-34-27-59-28-49-34/h5-7,10-11,14-21,25-28,37-40H,3-4,8-9,12-13,22-24H2,1-2H3,(H2,46,57)(H,47,50)(H,48,51)/t37-,38-,39-,40+/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate has a molecular weight of 812.01 g/mol, XLogP of 7.71, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl] carbamate is sourced from PubChem (CID 71080268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).