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

C35H46N4O6S — CID 11700245

About (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 11700245) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 11700245
• Molecular Formula: C35H46N4O6S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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](C1)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)(C3)C2)C(=O)O
• InChI: InChI=1S/C35H46N4O6S/c1-46-12-11-28(33(44)45)38-32(43)29(15-22-5-3-2-4-6-22)37-30(41)20-34-16-24-13-25(17-34)19-35(18-24,21-34)39-31(42)27(36)14-23-7-9-26(40)10-8-23/h2-10,24-25,27-29,40H,11-21,36H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,44,45)/t24-,25+,27-,28-,29-,34?,35?/m0/s1
• InChIKey: GIAWKYMKJDSNPI-YKEPCSEUSA-N
• XLogP: 3.16
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	3.16
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]-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]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 11700245) is (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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]-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]-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](C1)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)(C3)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]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is GIAWKYMKJDSNPI-YKEPCSEUSA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-46-12-11-28(33(44)45)38-32(43)29(15-22-5-3-2-4-6-22)37-30(41)20-34-16-24-13-25(17-34)19-35(18-24,21-34)39-31(42)27(36)14-23-7-9-26(40)10-8-23/h2-10,24-25,27-29,40H,11-21,36H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,44,45)/t24-,25+,27-,28-,29-,34?,35?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[(5S,7R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 650.84 g/mol, XLogP of 3.16, 15 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]-1-adamantyl]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 11700245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).