(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C25H39N5O7 — CID 175804762

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

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 175804762) has the molecular formula C25H39N5O7 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 175804762
• Molecular Formula: C25H39N5O7
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)O
• InChI: InChI=1S/C25H39N5O7/c1-14(2)9-18(26)23(34)27-12-21(32)29-19(11-16-5-7-17(31)8-6-16)24(35)28-13-22(33)30-20(25(36)37)10-15(3)4/h5-8,14-15,18-20,31H,9-13,26H2,1-4H3,(H,27,34)(H,28,35)(H,29,32)(H,30,33)(H,36,37)/t18-,19-,20-/m0/s1
• InChIKey: JFGMTTXWVVGCSR-UFYCRDLUSA-N
• XLogP: -0.36
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 175804762) is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is JFGMTTXWVVGCSR-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H39N5O7/c1-14(2)9-18(26)23(34)27-12-21(32)29-19(11-16-5-7-17(31)8-6-16)24(35)28-13-22(33)30-20(25(36)37)10-15(3)4/h5-8,14-15,18-20,31H,9-13,26H2,1-4H3,(H,27,34)(H,28,35)(H,29,32)(H,30,33)(H,36,37)/t18-,19-,20-/m0/s1.

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

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 521.62 g/mol, XLogP of -0.36, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175804762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).