but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C28H40N4O6 — CID 21064372

About but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 21064372) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 21064372
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• SMILES: C=CCCOC(=O)N1CCC2(CC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2CCC
• InChI: InChI=1S/C28H40N4O6/c1-3-5-20-37-27(36)31-18-14-28(15-19-31)25(34)30-23(24(33)32(28)17-4-2)13-9-10-16-29-26(35)38-21-22-11-7-6-8-12-22/h3,6-8,11-12,23H,1,4-5,9-10,13-21H2,2H3,(H,29,35)(H,30,34)/t23-/m0/s1
• InChIKey: WUXOIVGPBVTGLZ-QHCPKHFHSA-N
• XLogP: 3.37
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 21064372) is but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is C=CCCOC(=O)N1CCC2(CC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N2CCC.

What is the InChIKey of but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is WUXOIVGPBVTGLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-3-5-20-37-27(36)31-18-14-28(15-19-31)25(34)30-23(24(33)32(28)17-4-2)13-9-10-16-29-26(35)38-21-22-11-7-6-8-12-22/h3,6-8,11-12,23H,1,4-5,9-10,13-21H2,2H3,(H,29,35)(H,30,34)/t23-/m0/s1.

What are the key properties of but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 21064372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).