2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid

C27H42N8O10 — CID 134826078

About 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 134826078) has the molecular formula C27H42N8O10 and a molecular weight of 638.68 g/mol. Its IUPAC name is 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
• PubChem CID: 134826078
• Molecular Formula: C27H42N8O10
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C27H42N8O10/c28-10-2-1-3-18(33-22(39)12-31-24(42)17(29)14-36)26(44)35-20(11-15-4-6-16(37)7-5-15)27(45)34-19(8-9-21(30)38)25(43)32-13-23(40)41/h4-7,17-20,36-37H,1-3,8-14,28-29H2,(H2,30,38)(H,31,42)(H,32,43)(H,33,39)(H,34,45)(H,35,44)(H,40,41)/t17-,18-,19-,20-/m0/s1
• InChIKey: LQLOWIOPPSZUPA-MUGJNUQGSA-N
• XLogP: -4.58
• TPSA: 318.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	-4.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 134826078) is 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid is NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?

The InChIKey is LQLOWIOPPSZUPA-MUGJNUQGSA-N. The full InChI is InChI=1S/C27H42N8O10/c28-10-2-1-3-18(33-22(39)12-31-24(42)17(29)14-36)26(44)35-20(11-15-4-6-16(37)7-5-15)27(45)34-19(8-9-21(30)38)25(43)32-13-23(40)41/h4-7,17-20,36-37H,1-3,8-14,28-29H2,(H2,30,38)(H,31,42)(H,32,43)(H,33,39)(H,34,45)(H,35,44)(H,40,41)/t17-,18-,19-,20-/m0/s1.

What are the key properties of 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid?

2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 638.68 g/mol, XLogP of -4.58, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 134826078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).