tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate

C43H69N3O14 — CID 165017908

About tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate

tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate (PubChem CID 165017908) has the molecular formula C43H69N3O14 and a molecular weight of 852.03 g/mol. Its IUPAC name is tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate.

Molecular Properties

• Compound Name: tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate
• PubChem CID: 165017908
• Molecular Formula: C43H69N3O14
• Molecular Weight: 852.03 g/mol
• Exact Mass: 851.48
• IUPAC Name: tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate
• SMILES: CC(=O)CCC(CC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(CC(=O)CCC(N)C(=O)OC(C)(C)C)C(C)=O)C(=O)CC(CCC(C)=O)C(C)=O)C(C)=O
• InChI: InChI=1S/C43H69N3O14/c1-27(47)9-11-32(29(3)49)23-36(53)15-17-38(39(54)25-34(31(5)51)12-10-28(2)48)46-41(56)26-59-22-21-58-20-19-45-40(55)18-13-33(30(4)50)24-35(52)14-16-37(44)42(57)60-43(6,7)8/h32-34,37-38H,9-26,44H2,1-8H3,(H,45,55)(H,46,56)
• InChIKey: KSHNKWJDXGWZGB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 265.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.03
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate?

The IUPAC name of tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate (CID 165017908) is tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate.

What is the SMILES notation for tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate?

The canonical SMILES for tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate is CC(=O)CCC(CC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(CC(=O)CCC(N)C(=O)OC(C)(C)C)C(C)=O)C(=O)CC(CCC(C)=O)C(C)=O)C(C)=O.

What is the InChIKey of tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate?

The InChIKey is KSHNKWJDXGWZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69N3O14/c1-27(47)9-11-32(29(3)49)23-36(53)15-17-38(39(54)25-34(31(5)51)12-10-28(2)48)46-41(56)26-59-22-21-58-20-19-45-40(55)18-13-33(30(4)50)24-35(52)14-16-37(44)42(57)60-43(6,7)8/h32-34,37-38H,9-26,44H2,1-8H3,(H,45,55)(H,46,56).

What are the key properties of tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate?

tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate has a molecular weight of 852.03 g/mol, XLogP of 2.86, 35 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate is sourced from PubChem (CID 165017908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).