(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride

C27H36ClN5O8S — CID 70619700

About (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride

(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride (PubChem CID 70619700) has the molecular formula C27H36ClN5O8S and a molecular weight of 626.13 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
• PubChem CID: 70619700
• Molecular Formula: C27H36ClN5O8S
• Molecular Weight: 626.13 g/mol
• Exact Mass: 625.20
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
• SMILES: CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.Cl
• InChI: InChI=1S/C27H35N5O8S.ClH/c1-41-11-10-21(27(39)40)32-26(38)22(13-17-4-8-19(34)9-5-17)31-24(36)15-29-23(35)14-30-25(37)20(28)12-16-2-6-18(33)7-3-16;/h2-9,20-22,33-34H,10-15,28H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,32,38)(H,39,40);1H/t20-,21-,22+;/m0./s1
• InChIKey: NTHXITVDNBADNJ-DGOYXABZSA-N
• XLogP: -0.33
• TPSA: 220.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.13
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride (CID 70619700) is (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride is CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.Cl.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?

The InChIKey is NTHXITVDNBADNJ-DGOYXABZSA-N. The full InChI is InChI=1S/C27H35N5O8S.ClH/c1-41-11-10-21(27(39)40)32-26(38)22(13-17-4-8-19(34)9-5-17)31-24(36)15-29-23(35)14-30-25(37)20(28)12-16-2-6-18(33)7-3-16;/h2-9,20-22,33-34H,10-15,28H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,32,38)(H,39,40);1H/t20-,21-,22+;/m0./s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?

(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride has a molecular weight of 626.13 g/mol, XLogP of -0.33, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride is sourced from PubChem (CID 70619700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).