(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C31H49N7O12 — CID 56643765

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 56643765) has the molecular formula C31H49N7O12 and a molecular weight of 711.77 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 56643765
• Molecular Formula: C31H49N7O12
• Molecular Weight: 711.77 g/mol
• Exact Mass: 711.34
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C31H49N7O12/c1-5-14(2)23(36-30(48)25(16(4)41)37-26(44)19(32)10-11-22(33)43)28(46)35-21(13-39)27(45)38-24(15(3)40)29(47)34-20(31(49)50)12-17-6-8-18(42)9-7-17/h6-9,14-16,19-21,23-25,39-42H,5,10-13,32H2,1-4H3,(H2,33,43)(H,34,47)(H,35,46)(H,36,48)(H,37,44)(H,38,45)(H,49,50)/t14-,15+,16+,19-,20-,21-,23-,24-,25-/m0/s1
• InChIKey: HFZOTXITVABLRL-RAJHVIBUSA-N
• XLogP: -4.16
• TPSA: 332.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 56643765) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is HFZOTXITVABLRL-RAJHVIBUSA-N. The full InChI is InChI=1S/C31H49N7O12/c1-5-14(2)23(36-30(48)25(16(4)41)37-26(44)19(32)10-11-22(33)43)28(46)35-21(13-39)27(45)38-24(15(3)40)29(47)34-20(31(49)50)12-17-6-8-18(42)9-7-17/h6-9,14-16,19-21,23-25,39-42H,5,10-13,32H2,1-4H3,(H2,33,43)(H,34,47)(H,35,46)(H,36,48)(H,37,44)(H,38,45)(H,49,50)/t14-,15+,16+,19-,20-,21-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 711.77 g/mol, XLogP of -4.16, 21 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 56643765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).