1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

C44H50N8O2S — CID 70986536

About 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 70986536) has the molecular formula C44H50N8O2S and a molecular weight of 755.01 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
• PubChem CID: 70986536
• Molecular Formula: C44H50N8O2S
• Molecular Weight: 755.01 g/mol
• Exact Mass: 754.38
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5cscn5)[nH]4)cc3)cc2)[nH]1)C1C=CC=CC1
• InChI: InChI=1S/C44H50N8O2S/c1-3-50(4-2)41(34-10-6-5-7-11-34)44(54)52-25-9-13-39(52)43-46-27-37(49-43)33-20-16-31(17-21-33)30-14-18-32(19-15-30)36-26-45-42(48-36)38-12-8-24-51(38)40(53)23-22-35-28-55-29-47-35/h5-7,10,14-21,26-29,34,38-39,41H,3-4,8-9,11-13,22-25H2,1-2H3,(H,45,48)(H,46,49)/t34?,38-,39-,41+/m0/s1
• InChIKey: XRLJGRFKINMONI-GEXMDOFASA-N
• XLogP: 8.39
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.01
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 70986536) is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

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

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CCc5cscn5)[nH]4)cc3)cc2)[nH]1)C1C=CC=CC1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?

The InChIKey is XRLJGRFKINMONI-GEXMDOFASA-N. The full InChI is InChI=1S/C44H50N8O2S/c1-3-50(4-2)41(34-10-6-5-7-11-34)44(54)52-25-9-13-39(52)43-46-27-37(49-43)33-20-16-31(17-21-33)30-14-18-32(19-15-30)36-26-45-42(48-36)38-12-8-24-51(38)40(53)23-22-35-28-55-29-47-35/h5-7,10,14-21,26-29,34,38-39,41H,3-4,8-9,11-13,22-25H2,1-2H3,(H,45,48)(H,46,49)/t34?,38-,39-,41+/m0/s1.

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

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 755.01 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(diethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 70986536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).