(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C37H44N6O7 — CID 57368432

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 57368432) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 57368432
• Molecular Formula: C37H44N6O7
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C37H44N6O7/c1-22(2)16-32(37(49)50)43-35(47)30(18-23-8-4-3-5-9-23)42-36(48)31(19-25-20-39-29-11-7-6-10-27(25)29)41-33(45)21-40-34(46)28(38)17-24-12-14-26(44)15-13-24/h3-15,20,22,28,30-32,39,44H,16-19,21,38H2,1-2H3,(H,40,46)(H,41,45)(H,42,48)(H,43,47)(H,49,50)/t28-,30-,31-,32-/m0/s1
• InChIKey: VVFXBDIGTHAPIK-MCEBTLFFSA-N
• XLogP: 1.93
• TPSA: 215.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 57368432) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is VVFXBDIGTHAPIK-MCEBTLFFSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-22(2)16-32(37(49)50)43-35(47)30(18-23-8-4-3-5-9-23)42-36(48)31(19-25-20-39-29-11-7-6-10-27(25)29)41-33(45)21-40-34(46)28(38)17-24-12-14-26(44)15-13-24/h3-15,20,22,28,30-32,39,44H,16-19,21,38H2,1-2H3,(H,40,46)(H,41,45)(H,42,48)(H,43,47)(H,49,50)/t28-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 684.79 g/mol, XLogP of 1.93, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 57368432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).