methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate

C37H49N5O7S — CID 70567615

About methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate

methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate (PubChem CID 70567615) has the molecular formula C37H49N5O7S and a molecular weight of 707.89 g/mol. Its IUPAC name is methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate
• PubChem CID: 70567615
• Molecular Formula: C37H49N5O7S
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.34
• IUPAC Name: methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate
• SMILES: COC(=O)C1(N)C2CC3CC(C2)CC1(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C3
• InChI: InChI=1S/C37H49N5O7S/c1-49-35(48)37(39)26-15-24-14-25(16-26)20-36(37,19-24)32(45)30(18-22-6-4-3-5-7-22)41-31(44)21-40-34(47)29(12-13-50-2)42-33(46)28(38)17-23-8-10-27(43)11-9-23/h3-11,24-26,28-30,43H,12-21,38-39H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)/t24?,25?,26?,28-,29+,30-,36?,37?/m0/s1
• InChIKey: XDMKRDVVPYDGFT-TWKPRSORSA-N
• XLogP: 1.61
• TPSA: 202.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.89
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate?

The IUPAC name of methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate (CID 70567615) is methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate.

What is the SMILES notation for methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate?

The canonical SMILES for methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate is COC(=O)C1(N)C2CC3CC(C2)CC1(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C3.

What is the InChIKey of methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate?

The InChIKey is XDMKRDVVPYDGFT-TWKPRSORSA-N. The full InChI is InChI=1S/C37H49N5O7S/c1-49-35(48)37(39)26-15-24-14-25(16-26)20-36(37,19-24)32(45)30(18-22-6-4-3-5-7-22)41-31(44)21-40-34(47)29(12-13-50-2)42-33(46)28(38)17-23-8-10-27(43)11-9-23/h3-11,24-26,28-30,43H,12-21,38-39H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)/t24?,25?,26?,28-,29+,30-,36?,37?/m0/s1.

What are the key properties of methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate?

methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate has a molecular weight of 707.89 g/mol, XLogP of 1.61, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-2-carboxylate is sourced from PubChem (CID 70567615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).