3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride

C36H49ClN6O6S — CID 70565487

About 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride

3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride (PubChem CID 70565487) has the molecular formula C36H49ClN6O6S and a molecular weight of 729.34 g/mol. Its IUPAC name is 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride
• PubChem CID: 70565487
• Molecular Formula: C36H49ClN6O6S
• Molecular Weight: 729.34 g/mol
• Exact Mass: 728.31
• IUPAC Name: 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride
• SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C1C2(N)CC3CC(C2)CC1(C(N)=O)C3.Cl
• InChI: InChI=1S/C36H48N6O6S.ClH/c1-49-12-11-27(42-32(46)26(37)14-22-7-9-25(43)10-8-22)33(47)40-20-29(44)41-28(15-21-5-3-2-4-6-21)30(45)31-35(34(38)48)16-23-13-24(17-35)19-36(31,39)18-23;/h2-10,23-24,26-28,31,43H,11-20,37,39H2,1H3,(H2,38,48)(H,40,47)(H,41,44)(H,42,46);1H/t23?,24?,26-,27+,28-,31?,35?,36?;/m0./s1
• InChIKey: RLVVGHXOQHCTAM-XDWNFBFTSA-N
• XLogP: 1.34
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.34
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride (CID 70565487) is 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride.

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

The canonical SMILES for 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride is CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C1C2(N)CC3CC(C2)CC1(C(N)=O)C3.Cl.

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

The InChIKey is RLVVGHXOQHCTAM-XDWNFBFTSA-N. The full InChI is InChI=1S/C36H48N6O6S.ClH/c1-49-12-11-27(42-32(46)26(37)14-22-7-9-25(43)10-8-22)33(47)40-20-29(44)41-28(15-21-5-3-2-4-6-21)30(45)31-35(34(38)48)16-23-13-24(17-35)19-36(31,39)18-23;/h2-10,23-24,26-28,31,43H,11-20,37,39H2,1H3,(H2,38,48)(H,40,47)(H,41,44)(H,42,46);1H/t23?,24?,26-,27+,28-,31?,35?,36?;/m0./s1.

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

3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 729.34 g/mol, XLogP of 1.34, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 70565487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).