(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride

C27H39ClN4O4 — CID 67641463

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride

(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride (PubChem CID 67641463) has the molecular formula C27H39ClN4O4 and a molecular weight of 519.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride
• PubChem CID: 67641463
• Molecular Formula: C27H39ClN4O4
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride
• SMILES: CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)CC.Cl
• InChI: InChI=1S/C27H38N4O4.ClH/c1-4-9-22(28)25(33)30-23(16-19-12-14-21(32)15-13-19)26(34)31-24(18(3)5-2)27(35)29-17-20-10-7-6-8-11-20;/h6-8,10-15,18,22-24,32H,4-5,9,16-17,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,34);1H/t18?,22-,23-,24-;/m0./s1
• InChIKey: TVIRVTKMDAZXKJ-AMGNOQSLSA-N
• XLogP: 2.82
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride (CID 67641463) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride is CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)CC.Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride?

The InChIKey is TVIRVTKMDAZXKJ-AMGNOQSLSA-N. The full InChI is InChI=1S/C27H38N4O4.ClH/c1-4-9-22(28)25(33)30-23(16-19-12-14-21(32)15-13-19)26(34)31-24(18(3)5-2)27(35)29-17-20-10-7-6-8-11-20;/h6-8,10-15,18,22-24,32H,4-5,9,16-17,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,34);1H/t18?,22-,23-,24-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride?

(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride has a molecular weight of 519.09 g/mol, XLogP of 2.82, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride is sourced from PubChem (CID 67641463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).