(2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C36H48N4O6S — CID 11657592

About (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 11657592) has the molecular formula C36H48N4O6S and a molecular weight of 664.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 11657592
• Molecular Formula: C36H48N4O6S
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@@H]3C[C@@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O
• InChI: InChI=1S/C36H48N4O6S/c1-47-12-11-29(34(45)46)40-33(44)30(15-23-5-3-2-4-6-23)39-31(42)20-35-16-25-13-26(17-35)19-36(18-25,21-35)22-38-32(43)28(37)14-24-7-9-27(41)10-8-24/h2-10,25-26,28-30,41H,11-22,37H2,1H3,(H,38,43)(H,39,42)(H,40,44)(H,45,46)/t25-,26+,28-,29-,30-,35?,36?/m0/s1
• InChIKey: LKWCNTPKRBURFF-HFBDSGGZSA-N
• XLogP: 3.40
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 11657592) is (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@@H]3C[C@@H](CC(CNC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is LKWCNTPKRBURFF-HFBDSGGZSA-N. The full InChI is InChI=1S/C36H48N4O6S/c1-47-12-11-29(34(45)46)40-33(44)30(15-23-5-3-2-4-6-23)39-31(42)20-35-16-25-13-26(17-35)19-36(18-25,21-35)22-38-32(43)28(37)14-24-7-9-27(41)10-8-24/h2-10,25-26,28-30,41H,11-22,37H2,1H3,(H,38,43)(H,39,42)(H,40,44)(H,45,46)/t25-,26+,28-,29-,30-,35?,36?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 664.87 g/mol, XLogP of 3.40, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 11657592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).