pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C22H38N2O5 — CID 91727829

IUPACpentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC#CCCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCC)C(C)C)C(C)C
InChIInChI=1S/C22H38N2O5/c1-9-11-13-15-28-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)29-14-12-10-2/h2,16-19H,9,11-15H2,1,3-8H3
InChIKeyLDKKTOFVKNJUBI-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.32
Rot. Bonds12

About pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91727829) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namepentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91727829
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Namepentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC#CCCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCC)C(C)C)C(C)C
InChIInChI=1S/C22H38N2O5/c1-9-11-13-15-28-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)29-14-12-10-2/h2,16-19H,9,11-15H2,1,3-8H3
InChIKeyLDKKTOFVKNJUBI-UHFFFAOYSA-N
XLogP3.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91727829) is pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is C#CCCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCC)C(C)C)C(C)C.
What is the InChIKey of pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is LDKKTOFVKNJUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-9-11-13-15-28-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)29-14-12-10-2/h2,16-19H,9,11-15H2,1,3-8H3.
What are the key properties of pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 410.56 g/mol, XLogP of 3.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91727829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).