(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C37H52N6O9 — CID 21158251

About (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 21158251) has the molecular formula C37H52N6O9 and a molecular weight of 724.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 21158251
• Molecular Formula: C37H52N6O9
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.38
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C37H52N6O9/c1-3-23(2)33(36(50)41-27(34(39)48)20-24-12-8-7-9-13-24)43-32(47)15-11-6-4-5-10-14-31(46)40-28(22-30(38)45)35(49)42-29(37(51)52)21-25-16-18-26(44)19-17-25/h7-9,12-13,16-19,23,27-29,33,44H,3-6,10-11,14-15,20-22H2,1-2H3,(H2,38,45)(H2,39,48)(H,40,46)(H,41,50)(H,42,49)(H,43,47)(H,51,52)/t23-,27+,28+,29+,33+/m1/s1
• InChIKey: PVZIVQGYNIMVPQ-MFKYTCIXSA-N
• XLogP: 1.34
• TPSA: 260.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 21158251) is (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@@H](C)[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is PVZIVQGYNIMVPQ-MFKYTCIXSA-N. The full InChI is InChI=1S/C37H52N6O9/c1-3-23(2)33(36(50)41-27(34(39)48)20-24-12-8-7-9-13-24)43-32(47)15-11-6-4-5-10-14-31(46)40-28(22-30(38)45)35(49)42-29(37(51)52)21-25-16-18-26(44)19-17-25/h7-9,12-13,16-19,23,27-29,33,44H,3-6,10-11,14-15,20-22H2,1-2H3,(H2,38,45)(H2,39,48)(H,40,46)(H,41,50)(H,42,49)(H,43,47)(H,51,52)/t23-,27+,28+,29+,33+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 724.86 g/mol, XLogP of 1.34, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 21158251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).