(2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C54H60F6N8O4S2 — CID 178123480

About (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123480) has the molecular formula C54H60F6N8O4S2 and a molecular weight of 1063.25 g/mol. Its IUPAC name is (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 178123480
• Molecular Formula: C54H60F6N8O4S2
• Molecular Weight: 1063.25 g/mol
• Exact Mass: 1062.41
• IUPAC Name: (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: O=S(=O)(c1cc(C2CCC(CC[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)Cc4ccccc4N3Cc3cnc[nH]3)C2)cc(C(F)(F)F)c1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCC2CCCC2)C1
• InChI: InChI=1S/C54H60F6N8O4S2/c55-53(56,57)43-12-7-13-49(25-43)73(69,70)65-29-40-10-3-5-14-51(40)68(32-46-28-62-36-64-46)48(33-65)21-18-38-16-19-39(22-38)42-23-44(54(58,59)60)26-50(24-42)74(71,72)66-30-41-11-4-6-15-52(41)67(31-45-27-61-35-63-45)47(34-66)20-17-37-8-1-2-9-37/h3-7,10-15,23-28,35-39,47-48H,1-2,8-9,16-22,29-34H2,(H,61,63)(H,62,64)/t38?,39?,47-,48+/m1/s1
• InChIKey: ILSSSHLWAVOJAJ-LESRFDQHSA-N
• XLogP: 11.66
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.25
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123480) is (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1cc(C2CCC(CC[C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)Cc4ccccc4N3Cc3cnc[nH]3)C2)cc(C(F)(F)F)c1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCC2CCCC2)C1.

What is the InChIKey of (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is ILSSSHLWAVOJAJ-LESRFDQHSA-N. The full InChI is InChI=1S/C54H60F6N8O4S2/c55-53(56,57)43-12-7-13-49(25-43)73(69,70)65-29-40-10-3-5-14-51(40)68(32-46-28-62-36-64-46)48(33-65)21-18-38-16-19-39(22-38)42-23-44(54(58,59)60)26-50(24-42)74(71,72)66-30-41-11-4-6-15-52(41)67(31-45-27-61-35-63-45)47(34-66)20-17-37-8-1-2-9-37/h3-7,10-15,23-28,35-39,47-48H,1-2,8-9,16-22,29-34H2,(H,61,63)(H,62,64)/t38?,39?,47-,48+/m1/s1.

What are the key properties of (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

(2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1063.25 g/mol, XLogP of 11.66, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[3-[[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]-5-(trifluoromethyl)phenyl]cyclopentyl]ethyl]-1-(1H-imidazol-5-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).