ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate

C27H34BrN5O5 — CID 86709944

About ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate

ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate (PubChem CID 86709944) has the molecular formula C27H34BrN5O5 and a molecular weight of 588.50 g/mol. Its IUPAC name is ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 86709944
• Molecular Formula: C27H34BrN5O5
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.17
• IUPAC Name: ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCN2)c1)c1cc(Br)cc(C(C)(C)C)c1
• InChI: InChI=1S/C27H34BrN5O5/c1-5-38-24(36)14-22(16-8-18(27(2,3)4)12-19(28)9-16)33-23(35)15-31-25(37)17-10-20(13-21(34)11-17)32-26-29-6-7-30-26/h8-13,22,34H,5-7,14-15H2,1-4H3,(H,31,37)(H,33,35)(H2,29,30,32)/t22-/m0/s1
• InChIKey: VSBQHLOAKATUFE-QFIPXVFZSA-N
• XLogP: 3.36
• TPSA: 141.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate (CID 86709944) is ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCN2)c1)c1cc(Br)cc(C(C)(C)C)c1.

What is the InChIKey of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate?

The InChIKey is VSBQHLOAKATUFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34BrN5O5/c1-5-38-24(36)14-22(16-8-18(27(2,3)4)12-19(28)9-16)33-23(35)15-31-25(37)17-10-20(13-21(34)11-17)32-26-29-6-7-30-26/h8-13,22,34H,5-7,14-15H2,1-4H3,(H,31,37)(H,33,35)(H2,29,30,32)/t22-/m0/s1.

What are the key properties of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate?

ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate has a molecular weight of 588.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)-5-hydroxybenzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 86709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).