(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C36H60N8O8 — CID 175768469

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 175768469) has the molecular formula C36H60N8O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175768469
• Molecular Formula: C36H60N8O8
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.45
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C36H60N8O8/c1-20(2)16-25(41-33(48)26(18-23-12-8-7-9-13-23)40-31(46)24(38)14-10-11-15-37)32(47)42-27(19-29(39)45)34(49)44-30(22(5)6)35(50)43-28(36(51)52)17-21(3)4/h7-9,12-13,20-22,24-28,30H,10-11,14-19,37-38H2,1-6H3,(H2,39,45)(H,40,46)(H,41,48)(H,42,47)(H,43,50)(H,44,49)(H,51,52)/t24-,25-,26-,27-,28-,30-/m0/s1
• InChIKey: NXKSJEVZYAARFZ-YUGXLDDKSA-N
• XLogP: -0.18
• TPSA: 277.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 175768469) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NXKSJEVZYAARFZ-YUGXLDDKSA-N. The full InChI is InChI=1S/C36H60N8O8/c1-20(2)16-25(41-33(48)26(18-23-12-8-7-9-13-23)40-31(46)24(38)14-10-11-15-37)32(47)42-27(19-29(39)45)34(49)44-30(22(5)6)35(50)43-28(36(51)52)17-21(3)4/h7-9,12-13,20-22,24-28,30H,10-11,14-19,37-38H2,1-6H3,(H2,39,45)(H,40,46)(H,41,48)(H,42,47)(H,43,50)(H,44,49)(H,51,52)/t24-,25-,26-,27-,28-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 732.92 g/mol, XLogP of -0.18, 24 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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175768469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).