tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate

C29H54N4O5 — CID 54250996

IUPACtert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H54N4O5/c1-5-6-7-8-9-10-11-12-13-14-18-26(35)33-21-16-15-17-23(33)22-31-27(36)24(19-20-25(30)34)32-28(37)38-29(2,3)4/h23-24H,5-22H2,1-4H3,(H2,30,34)(H,31,36)(H,32,37)
InChIKeyQWSWAQNZXNCIRD-UHFFFAOYSA-N
MW538.77 g/mol
LogP4.95
Rot. Bonds18

About tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate

tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate (PubChem CID 54250996) has the molecular formula C29H54N4O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate
PubChem CID54250996
Molecular FormulaC29H54N4O5
Molecular Weight538.77 g/mol
Exact Mass538.41
IUPAC Nametert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H54N4O5/c1-5-6-7-8-9-10-11-12-13-14-18-26(35)33-21-16-15-17-23(33)22-31-27(36)24(19-20-25(30)34)32-28(37)38-29(2,3)4/h23-24H,5-22H2,1-4H3,(H2,30,34)(H,31,36)(H,32,37)
InChIKeyQWSWAQNZXNCIRD-UHFFFAOYSA-N
XLogP4.95
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.77
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate (CID 54250996) is tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate is CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate?
The InChIKey is QWSWAQNZXNCIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O5/c1-5-6-7-8-9-10-11-12-13-14-18-26(35)33-21-16-15-17-23(33)22-31-27(36)24(19-20-25(30)34)32-28(37)38-29(2,3)4/h23-24H,5-22H2,1-4H3,(H2,30,34)(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate?
tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate has a molecular weight of 538.77 g/mol, XLogP of 4.95, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1,5-dioxo-1-[(1-tridecanoylpiperidin-2-yl)methylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 54250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).