methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

C30H38N6O5 — CID 67612845

About methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (PubChem CID 67612845) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
• PubChem CID: 67612845
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(C)=O)NC(=O)CN(Cc1cccc2ccccc12)CC1CCCN1C(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C30H38N6O5/c1-21(37)32-16-27(30(40)41-2)34-28(38)19-35(17-23-9-5-8-22-7-3-4-11-26(22)23)18-25-10-6-14-36(25)29(39)13-12-24-15-31-20-33-24/h3-5,7-9,11,15,20,25,27H,6,10,12-14,16-19H2,1-2H3,(H,31,33)(H,32,37)(H,34,38)/t25?,27-/m0/s1
• InChIKey: CWYMEQXEIQJHRW-GPNIZQGCSA-N
• XLogP: 1.78
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (CID 67612845) is methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is COC(=O)[C@H](CNC(C)=O)NC(=O)CN(Cc1cccc2ccccc12)CC1CCCN1C(=O)CCc1cnc[nH]1.

What is the InChIKey of methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?

The InChIKey is CWYMEQXEIQJHRW-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-21(37)32-16-27(30(40)41-2)34-28(38)19-35(17-23-9-5-8-22-7-3-4-11-26(22)23)18-25-10-6-14-36(25)29(39)13-12-24-15-31-20-33-24/h3-5,7-9,11,15,20,25,27H,6,10,12-14,16-19H2,1-2H3,(H,31,33)(H,32,37)(H,34,38)/t25?,27-/m0/s1.

What are the key properties of methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?

methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate has a molecular weight of 562.67 g/mol, XLogP of 1.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 67612845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).