tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

C29H46N4O5 — CID 18054548

About tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054548) has the molecular formula C29H46N4O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054548
• Molecular Formula: C29H46N4O5
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.35
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H46N4O5/c1-8-10-11-12-13-17-33(27(36)23(19-24(30)34)32-28(37)38-29(5,6)7)25(26(35)31-20(3)4)22-16-14-15-21(9-2)18-22/h9,14-16,18,20,23,25H,2,8,10-13,17,19H2,1,3-7H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: DWVHSGRTRPCMNT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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 tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054548) is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is DWVHSGRTRPCMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-8-10-11-12-13-17-33(27(36)23(19-24(30)34)32-28(37)38-29(5,6)7)25(26(35)31-20(3)4)22-16-14-15-21(9-2)18-22/h9,14-16,18,20,23,25H,2,8,10-13,17,19H2,1,3-7H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 530.71 g/mol, XLogP of 4.46, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).