(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C37H51N7O11 — CID 139391104

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 139391104) has the molecular formula C37H51N7O11 and a molecular weight of 769.85 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 139391104
• Molecular Formula: C37H51N7O11
• Molecular Weight: 769.85 g/mol
• Exact Mass: 769.36
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C37H51N7O11/c1-20(2)14-26(35(52)43-28(17-24-10-12-25(46)13-11-24)36(53)44-29(37(54)55)18-30(38)47)42-33(50)22(4)40-32(49)19-39-34(51)27(41-31(48)15-21(3)45)16-23-8-6-5-7-9-23/h5-13,20-22,26-29,45-46H,14-19H2,1-4H3,(H2,38,47)(H,39,51)(H,40,49)(H,41,48)(H,42,50)(H,43,52)(H,44,53)(H,54,55)/t21?,22-,26-,27-,28-,29-/m0/s1
• InChIKey: BJSRDPXUYMBPQC-OHIYURLWSA-N
• XLogP: -1.49
• TPSA: 295.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.85
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 139391104) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is BJSRDPXUYMBPQC-OHIYURLWSA-N. The full InChI is InChI=1S/C37H51N7O11/c1-20(2)14-26(35(52)43-28(17-24-10-12-25(46)13-11-24)36(53)44-29(37(54)55)18-30(38)47)42-33(50)22(4)40-32(49)19-39-34(51)27(41-31(48)15-21(3)45)16-23-8-6-5-7-9-23/h5-13,20-22,26-29,45-46H,14-19H2,1-4H3,(H2,38,47)(H,39,51)(H,40,49)(H,41,48)(H,42,50)(H,43,52)(H,44,53)(H,54,55)/t21?,22-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 769.85 g/mol, XLogP of -1.49, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139391104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).