(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide

C28H39N5O6S — CID 22810695

About (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide

(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide (PubChem CID 22810695) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
• PubChem CID: 22810695
• Molecular Formula: C28H39N5O6S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.26
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
• SMILES: CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCS(C)=O
• InChI: InChI=1S/C28H39N5O6S/c1-19(32-28(38)23(29-2)16-21-10-12-22(34)13-11-21)26(36)31-18-25(35)33-24(17-20-8-5-4-6-9-20)27(37)30-14-7-15-40(3)39/h4-6,8-13,19,23-24,29,34H,7,14-18H2,1-3H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t19-,23+,24+,40?/m1/s1
• InChIKey: GJIVROTUCOAJCR-KYPPGLKMSA-N
• XLogP: -0.24
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide (CID 22810695) is (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide is CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCS(C)=O.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?

The InChIKey is GJIVROTUCOAJCR-KYPPGLKMSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-19(32-28(38)23(29-2)16-21-10-12-22(34)13-11-21)26(36)31-18-25(35)33-24(17-20-8-5-4-6-9-20)27(37)30-14-7-15-40(3)39/h4-6,8-13,19,23-24,29,34H,7,14-18H2,1-3H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t19-,23+,24+,40?/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?

(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide has a molecular weight of 573.72 g/mol, XLogP of -0.24, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 22810695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).