(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C29H49N9O9S — CID 175884291

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175884291) has the molecular formula C29H49N9O9S and a molecular weight of 699.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175884291
• Molecular Formula: C29H49N9O9S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H49N9O9S/c30-10-2-1-3-19(34-24(41)18(33)8-11-31)25(42)38-23(15-48)28(45)35-20(9-12-32)26(43)37-22(14-39)27(44)36-21(29(46)47)13-16-4-6-17(40)7-5-16/h4-7,18-23,39-40,48H,1-3,8-15,30-33H2,(H,34,41)(H,35,45)(H,36,44)(H,37,43)(H,38,42)(H,46,47)/t18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: DHXNESSCUOQTTH-LLINQDLYSA-N
• XLogP: -4.48
• TPSA: 327.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175884291) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)CCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is DHXNESSCUOQTTH-LLINQDLYSA-N. The full InChI is InChI=1S/C29H49N9O9S/c30-10-2-1-3-19(34-24(41)18(33)8-11-31)25(42)38-23(15-48)28(45)35-20(9-12-32)26(43)37-22(14-39)27(44)36-21(29(46)47)13-16-4-6-17(40)7-5-16/h4-7,18-23,39-40,48H,1-3,8-15,30-33H2,(H,34,41)(H,35,45)(H,36,44)(H,37,43)(H,38,42)(H,46,47)/t18-,19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 699.83 g/mol, XLogP of -4.48, 23 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175884291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).