(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

C30H41N5O7S2 — CID 133114608

About (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 133114608) has the molecular formula C30H41N5O7S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
• PubChem CID: 133114608
• Molecular Formula: C30H41N5O7S2
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.24
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
• SMILES: CC(C)(S)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)S)C(=O)O
• InChI: InChI=1S/C30H41N5O7S2/c1-29(2,43)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44/h5-13,20-21,23-24,36,43-44H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24+/m0/s1
• InChIKey: MSKPPUMCXBULRR-HIGZBPRKSA-N
• XLogP: 0.58
• TPSA: 199.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 133114608) is (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)S)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

The InChIKey is MSKPPUMCXBULRR-HIGZBPRKSA-N. The full InChI is InChI=1S/C30H41N5O7S2/c1-29(2,43)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44/h5-13,20-21,23-24,36,43-44H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 647.82 g/mol, XLogP of 0.58, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 133114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).