(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C33H52N8O11 — CID 175965374

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 175965374) has the molecular formula C33H52N8O11 and a molecular weight of 736.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• PubChem CID: 175965374
• Molecular Formula: C33H52N8O11
• Molecular Weight: 736.82 g/mol
• Exact Mass: 736.38
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C33H52N8O11/c1-19(36)28(46)37-21(11-5-7-15-34)29(47)39-23(13-14-26(42)43)31(49)38-22(12-6-8-16-35)30(48)40-24(17-20-9-3-2-4-10-20)32(50)41-25(33(51)52)18-27(44)45/h2-4,9-10,19,21-25H,5-8,11-18,34-36H2,1H3,(H,37,46)(H,38,49)(H,39,47)(H,40,48)(H,41,50)(H,42,43)(H,44,45)(H,51,52)/t19-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: QQPONIPTQNENKN-ACUVNOOJSA-N
• XLogP: -2.32
• TPSA: 335.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	-2.32
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 (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 175965374) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The InChIKey is QQPONIPTQNENKN-ACUVNOOJSA-N. The full InChI is InChI=1S/C33H52N8O11/c1-19(36)28(46)37-21(11-5-7-15-34)29(47)39-23(13-14-26(42)43)31(49)38-22(12-6-8-16-35)30(48)40-24(17-20-9-3-2-4-10-20)32(50)41-25(33(51)52)18-27(44)45/h2-4,9-10,19,21-25H,5-8,11-18,34-36H2,1H3,(H,37,46)(H,38,49)(H,39,47)(H,40,48)(H,41,50)(H,42,43)(H,44,45)(H,51,52)/t19-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 736.82 g/mol, XLogP of -2.32, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 175965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).