4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

C46H41N7O10 — CID 146663107

About 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (PubChem CID 146663107) has the molecular formula C46H41N7O10 and a molecular weight of 851.87 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• PubChem CID: 146663107
• Molecular Formula: C46H41N7O10
• Molecular Weight: 851.87 g/mol
• Exact Mass: 851.29
• IUPAC Name: 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• SMILES: C/C(=C/c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)c(O)c3OC(C)C)cc2)cc1
• InChI: InChI=1S/C46H41N7O10/c1-25(2)63-40-36(21-20-35(39(40)55)44(59)50-33-18-12-31(13-19-33)46(61)62)52-42(57)29-10-16-34(17-11-29)51-45(60)37(23-38(48)54)53-43(58)30-8-14-32(15-9-30)49-41(56)26(3)22-27-4-6-28(24-47)7-5-27/h4-22,25,37,55H,23H2,1-3H3,(H2,48,54)(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)/b26-22-/t37-/m0/s1
• InChIKey: RSSNJYCVCVDDNA-XKLLZQRYSA-N
• XLogP: 5.91
• TPSA: 279.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.87
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The IUPAC name of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (CID 146663107) is 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is C/C(=C/c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)c(O)c3OC(C)C)cc2)cc1.

What is the InChIKey of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The InChIKey is RSSNJYCVCVDDNA-XKLLZQRYSA-N. The full InChI is InChI=1S/C46H41N7O10/c1-25(2)63-40-36(21-20-35(39(40)55)44(59)50-33-18-12-31(13-19-33)46(61)62)52-42(57)29-10-16-34(17-11-29)51-45(60)37(23-38(48)54)53-43(58)30-8-14-32(15-9-30)49-41(56)26(3)22-27-4-6-28(24-47)7-5-27/h4-22,25,37,55H,23H2,1-3H3,(H2,48,54)(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)/b26-22-/t37-/m0/s1.

What are the key properties of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid has a molecular weight of 851.87 g/mol, XLogP of 5.91, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 146663107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).