tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C27H43N3O4 — CID 18013227

About tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013227) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18013227
• Molecular Formula: C27H43N3O4
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.33
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C27H43N3O4/c1-9-12-13-17-28-24(31)23(22-16-14-15-21(11-3)18-22)30(19(4)10-2)25(32)20(5)29-26(33)34-27(6,7)8/h11,14-16,18-20,23H,3,9-10,12-13,17H2,1-2,4-8H3,(H,28,31)(H,29,33)
• InChIKey: DYIRRGWCCDKTEA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013227) is tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC)c1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is DYIRRGWCCDKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-9-12-13-17-28-24(31)23(22-16-14-15-21(11-3)18-22)30(19(4)10-2)25(32)20(5)29-26(33)34-27(6,7)8/h11,14-16,18-20,23H,3,9-10,12-13,17H2,1-2,4-8H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).