(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide

C25H33N5O5S — CID 13174937

About (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide (PubChem CID 13174937) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
• PubChem CID: 13174937
• Molecular Formula: C25H33N5O5S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.22
• IUPAC Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
• SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C25H33N5O5S/c1-36-12-11-20(30-24(34)19(26)13-17-7-9-18(31)10-8-17)25(35)28-15-22(32)29-21(23(27)33)14-16-5-3-2-4-6-16/h2-10,19-21,31H,11-15,26H2,1H3,(H2,27,33)(H,28,35)(H,29,32)(H,30,34)/t19-,20+,21-/m0/s1
• InChIKey: QHELFLSEXALRNT-HBMCJLEFSA-N
• XLogP: -0.17
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide?

The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide (CID 13174937) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide is CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide?

The InChIKey is QHELFLSEXALRNT-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-36-12-11-20(30-24(34)19(26)13-17-7-9-18(31)10-8-17)25(35)28-15-22(32)29-21(23(27)33)14-16-5-3-2-4-6-16/h2-10,19-21,31H,11-15,26H2,1H3,(H2,27,33)(H,28,35)(H,29,32)(H,30,34)/t19-,20+,21-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide?

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide has a molecular weight of 515.64 g/mol, XLogP of -0.17, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 13174937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).