4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid

C32H42N4O4S — CID 150414908

About 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid

4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid (PubChem CID 150414908) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid
• PubChem CID: 150414908
• Molecular Formula: C32H42N4O4S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.29
• IUPAC Name: 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid
• SMILES: CCCCc1nc(C(=O)N[C@H](CNC(=O)C(CS)CC(C)C)Cc2ccccc2)c(Cc2ccc(C(=O)O)cc2)[nH]1
• InChI: InChI=1S/C32H42N4O4S/c1-4-5-11-28-35-27(18-23-12-14-24(15-13-23)32(39)40)29(36-28)31(38)34-26(17-22-9-7-6-8-10-22)19-33-30(37)25(20-41)16-21(2)3/h6-10,12-15,21,25-26,41H,4-5,11,16-20H2,1-3H3,(H,33,37)(H,34,38)(H,35,36)(H,39,40)/t25?,26-/m0/s1
• InChIKey: HGOPAGZCDKDUPA-AMVUTOCUSA-N
• XLogP: 5.09
• TPSA: 124.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid?

The IUPAC name of 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid (CID 150414908) is 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid is CCCCc1nc(C(=O)N[C@H](CNC(=O)C(CS)CC(C)C)Cc2ccccc2)c(Cc2ccc(C(=O)O)cc2)[nH]1.

What is the InChIKey of 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid?

The InChIKey is HGOPAGZCDKDUPA-AMVUTOCUSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-4-5-11-28-35-27(18-23-12-14-24(15-13-23)32(39)40)29(36-28)31(38)34-26(17-22-9-7-6-8-10-22)19-33-30(37)25(20-41)16-21(2)3/h6-10,12-15,21,25-26,41H,4-5,11,16-20H2,1-3H3,(H,33,37)(H,34,38)(H,35,36)(H,39,40)/t25?,26-/m0/s1.

What are the key properties of 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid?

4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid has a molecular weight of 578.78 g/mol, XLogP of 5.09, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butyl-4-[[(2S)-1-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]-3-phenylpropan-2-yl]carbamoyl]-1H-imidazol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 150414908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).