ZTUGCDLLNJTABO-DEOSSOPVSA-N

C₂₇H₃₈N₄O₃ — CID 131743165

About ZTUGCDLLNJTABO-DEOSSOPVSA-N

ZTUGCDLLNJTABO-DEOSSOPVSA-N (PubChem CID 131743165) has the molecular formula C₂₇H₃₈N₄O₃ and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide.

Molecular Properties

• Compound Name: ZTUGCDLLNJTABO-DEOSSOPVSA-N
• PubChem CID: 131743165
• Molecular Formula: C₂₇H₃₈N₄O₃
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
• SMILES: NCCCC[C@H](N)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1
• InChI: InChI=1S/C27H38N4O3/c28-18-7-6-12-24(29)27(34)30-19-17-25(32)31-26(33)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24H,4-7,10-12,17-20,28-29H2,(H,30,34)(H,31,32,33)/t24-/m0/s1
• InChIKey: ZTUGCDLLNJTABO-DEOSSOPVSA-N
• XLogP: 2.40
• TPSA: 127.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ZTUGCDLLNJTABO-DEOSSOPVSA-N?

The IUPAC name of ZTUGCDLLNJTABO-DEOSSOPVSA-N (CID 131743165) is (2S)-2,6-diamino-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide.

What is the SMILES notation for ZTUGCDLLNJTABO-DEOSSOPVSA-N?

The canonical SMILES for ZTUGCDLLNJTABO-DEOSSOPVSA-N is NCCCC[C@H](N)C(=O)NCCC(=O)NC(=O)Cc1ccc(CCCCc2ccccc2)cc1.

What is the InChIKey of ZTUGCDLLNJTABO-DEOSSOPVSA-N?

The InChIKey is ZTUGCDLLNJTABO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N4O3/c28-18-7-6-12-24(29)27(34)30-19-17-25(32)31-26(33)20-23-15-13-22(14-16-23)11-5-4-10-21-8-2-1-3-9-21/h1-3,8-9,13-16,24H,4-7,10-12,17-20,28-29H2,(H,30,34)(H,31,32,33)/t24-/m0/s1.

What are the key properties of ZTUGCDLLNJTABO-DEOSSOPVSA-N?

ZTUGCDLLNJTABO-DEOSSOPVSA-N has a molecular weight of 466.63 g/mol, XLogP of 2.40, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ZTUGCDLLNJTABO-DEOSSOPVSA-N is sourced from PubChem (CID 131743165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131743165 — identifiers, structure, computed properties (public domain)

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