tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate

C28H42N6O4 — CID 91254744

About tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate

tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate (PubChem CID 91254744) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate
• PubChem CID: 91254744
• Molecular Formula: C28H42N6O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.33
• IUPAC Name: tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate
• SMILES: CC(C)CCC(=O)N([C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C)N(CC(C)C)C(=O)Cc1nn[nH]n1
• InChI: InChI=1S/C28H42N6O4/c1-20(2)16-17-25(35)34(33(19-21(3)4)26(36)18-24-29-31-32-30-24)23(27(37)38-28(5,6)7)15-11-14-22-12-9-8-10-13-22/h8-14,20-21,23H,15-19H2,1-7H3,(H,29,30,31,32)/t23-/m0/s1
• InChIKey: MZHJIXFEWUWJFF-QHCPKHFHSA-N
• XLogP: 4.22
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate?

The IUPAC name of tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate (CID 91254744) is tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate.

What is the SMILES notation for tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate?

The canonical SMILES for tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate is CC(C)CCC(=O)N([C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C)N(CC(C)C)C(=O)Cc1nn[nH]n1.

What is the InChIKey of tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate?

The InChIKey is MZHJIXFEWUWJFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-20(2)16-17-25(35)34(33(19-21(3)4)26(36)18-24-29-31-32-30-24)23(27(37)38-28(5,6)7)15-11-14-22-12-9-8-10-13-22/h8-14,20-21,23H,15-19H2,1-7H3,(H,29,30,31,32)/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate?

tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate has a molecular weight of 526.68 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate is sourced from PubChem (CID 91254744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).