(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid

C33H30Cl2N4O3S — CID 70343498

About (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 70343498) has the molecular formula C33H30Cl2N4O3S and a molecular weight of 633.60 g/mol. Its IUPAC name is (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 70343498
• Molecular Formula: C33H30Cl2N4O3S
• Molecular Weight: 633.60 g/mol
• Exact Mass: 632.14
• IUPAC Name: (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O)C1CCN(c2cccc(-c3cc4ccsc4c(Cl)c3Cl)c2)CC1
• InChI: InChI=1S/C33H30Cl2N4O3S/c34-29-27(16-24-11-14-43-31(24)30(29)35)23-7-4-8-26(15-23)39-12-9-22(10-13-39)32(40)37-28(33(41)42)17-25-19-38(20-36-25)18-21-5-2-1-3-6-21/h1-8,11,14-16,19-20,22,28H,9-10,12-13,17-18H2,(H,37,40)(H,41,42)/t28-/m0/s1
• InChIKey: KKYRCELBEJHCHE-NDEPHWFRSA-N
• XLogP: 7.15
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid (CID 70343498) is (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O)C1CCN(c2cccc(-c3cc4ccsc4c(Cl)c3Cl)c2)CC1.

What is the InChIKey of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is KKYRCELBEJHCHE-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H30Cl2N4O3S/c34-29-27(16-24-11-14-43-31(24)30(29)35)23-7-4-8-26(15-23)39-12-9-22(10-13-39)32(40)37-28(33(41)42)17-25-19-38(20-36-25)18-21-5-2-1-3-6-21/h1-8,11,14-16,19-20,22,28H,9-10,12-13,17-18H2,(H,37,40)(H,41,42)/t28-/m0/s1.

What are the key properties of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 633.60 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)phenyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70343498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).