4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid

C34H34N4O5 — CID 58286520

About 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid

4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid (PubChem CID 58286520) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid
• PubChem CID: 58286520
• Molecular Formula: C34H34N4O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid
• SMILES: CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(C(=O)O)cc2)cn1
• InChI: InChI=1S/C34H34N4O5/c1-34(2,3)26(16-30(39)29-14-22-6-4-5-7-27(22)36-29)31(40)37-18-25-15-24(37)19-38(25)32(41)28-13-12-23(17-35-28)20-8-10-21(11-9-20)33(42)43/h4-14,17,24-26,36H,15-16,18-19H2,1-3H3,(H,42,43)/t24-,25-,26+/m0/s1
• InChIKey: CINGLBFORXEMAG-KKUQBAQOSA-N
• XLogP: 5.29
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?

The IUPAC name of 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid (CID 58286520) is 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid.

What is the SMILES notation for 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?

The canonical SMILES for 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid is CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(C(=O)O)cc2)cn1.

What is the InChIKey of 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?

The InChIKey is CINGLBFORXEMAG-KKUQBAQOSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-34(2,3)26(16-30(39)29-14-22-6-4-5-7-27(22)36-29)31(40)37-18-25-15-24(37)19-38(25)32(41)28-13-12-23(17-35-28)20-8-10-21(11-9-20)33(42)43/h4-14,17,24-26,36H,15-16,18-19H2,1-3H3,(H,42,43)/t24-,25-,26+/m0/s1.

What are the key properties of 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?

4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid has a molecular weight of 578.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S,4S)-5-[(2S)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 58286520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).