[(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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate

C48H52N8O5 — CID 70937111

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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate (PubChem CID 70937111) has the molecular formula C48H52N8O5 and a molecular weight of 821.00 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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate
• PubChem CID: 70937111
• Molecular Formula: C48H52N8O5
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.41
• 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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(O)cc5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H52N8O5/c1-3-54(4-2)43(36-10-6-5-7-11-36)47(59)56-27-9-13-41(56)45-51-30-39(53-45)35-22-18-33(19-23-35)32-16-20-34(21-17-32)38-29-50-44(52-38)40-12-8-26-55(40)46(58)42(61-48(49)60)28-31-14-24-37(57)25-15-31/h5-7,10-11,14-25,29-30,40-43,57H,3-4,8-9,12-13,26-28H2,1-2H3,(H2,49,60)(H,50,52)(H,51,53)/t40-,41-,42-,43+/m0/s1
• InChIKey: XFTAUNHIEKZFBJ-VEGQPAGDSA-N
• XLogP: 7.96
• TPSA: 173.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate (CID 70937111) 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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(O)cc5)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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate?

The InChIKey is XFTAUNHIEKZFBJ-VEGQPAGDSA-N. The full InChI is InChI=1S/C48H52N8O5/c1-3-54(4-2)43(36-10-6-5-7-11-36)47(59)56-27-9-13-41(56)45-51-30-39(53-45)35-22-18-33(19-23-35)32-16-20-34(21-17-32)38-29-50-44(52-38)40-12-8-26-55(40)46(58)42(61-48(49)60)28-31-14-24-37(57)25-15-31/h5-7,10-11,14-25,29-30,40-43,57H,3-4,8-9,12-13,26-28H2,1-2H3,(H2,49,60)(H,50,52)(H,51,53)/t40-,41-,42-,43+/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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate has a molecular weight of 821.00 g/mol, XLogP of 7.96, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 70937111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).