(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride

C28H40ClN5O6S — CID 131712098

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 131712098) has the molecular formula C28H40ClN5O6S and a molecular weight of 610.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride
• PubChem CID: 131712098
• Molecular Formula: C28H40ClN5O6S
• Molecular Weight: 610.18 g/mol
• Exact Mass: 609.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCO.Cl
• InChI: InChI=1S/C28H39N5O6S.ClH/c1-18(31-26(37)22(29)16-20-8-10-21(35)11-9-20)25(36)33-24(17-19-6-4-3-5-7-19)28(39)32-23(12-15-40-2)27(38)30-13-14-34;/h3-11,18,22-24,34-35H,12-17,29H2,1-2H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36);1H/t18-,22+,23+,24+;/m1./s1
• InChIKey: CWAMUNVQMJJHSQ-KBUZRCILSA-N
• XLogP: 0.26
• TPSA: 182.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.18
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride (CID 131712098) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCO.Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride?

The InChIKey is CWAMUNVQMJJHSQ-KBUZRCILSA-N. The full InChI is InChI=1S/C28H39N5O6S.ClH/c1-18(31-26(37)22(29)16-20-8-10-21(35)11-9-20)25(36)33-24(17-19-6-4-3-5-7-19)28(39)32-23(12-15-40-2)27(38)30-13-14-34;/h3-11,18,22-24,34-35H,12-17,29H2,1-2H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36);1H/t18-,22+,23+,24+;/m1./s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride?

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 610.18 g/mol, XLogP of 0.26, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 131712098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).