(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C34H55N7O8 — CID 167087964

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167087964) has the molecular formula C34H55N7O8 and a molecular weight of 689.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167087964
• Molecular Formula: C34H55N7O8
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C34H55N7O8/c1-6-10-24(37-29(43)21(5)36)30(44)39-26(12-8-9-17-35)32(46)38-25(11-7-2)31(45)40-27(19-22-13-15-23(42)16-14-22)33(47)41-28(34(48)49)18-20(3)4/h7,13-16,20-21,24-28,42H,2,6,8-12,17-19,35-36H2,1,3-5H3,(H,37,43)(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H,48,49)/t21-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: ZVERZVCEQTUYNU-NICUNNCGSA-N
• XLogP: 0.34
• TPSA: 255.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167087964) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ZVERZVCEQTUYNU-NICUNNCGSA-N. The full InChI is InChI=1S/C34H55N7O8/c1-6-10-24(37-29(43)21(5)36)30(44)39-26(12-8-9-17-35)32(46)38-25(11-7-2)31(45)40-27(19-22-13-15-23(42)16-14-22)33(47)41-28(34(48)49)18-20(3)4/h7,13-16,20-21,24-28,42H,2,6,8-12,17-19,35-36H2,1,3-5H3,(H,37,43)(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H,48,49)/t21-,24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 689.86 g/mol, XLogP of 0.34, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167087964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).