4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate

C22H38N2O5 — CID 91725041

IUPAC4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
SMILESC#CCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C22H38N2O5/c1-10-13-29-22(27)24(9)18(16(4)5)20(25)23(8)19(17(6)7)21(26)28-14-11-12-15(2)3/h1,15-19H,11-14H2,2-9H3
InChIKeyGNGJTKWJRPNDOH-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.17
Rot. Bonds11

About 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate

4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate (PubChem CID 91725041) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Name4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
PubChem CID91725041
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
SMILESC#CCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C22H38N2O5/c1-10-13-29-22(27)24(9)18(16(4)5)20(25)23(8)19(17(6)7)21(26)28-14-11-12-15(2)3/h1,15-19H,11-14H2,2-9H3
InChIKeyGNGJTKWJRPNDOH-UHFFFAOYSA-N
XLogP3.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.17
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 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725042
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91724919
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91732870
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
The IUPAC name of 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate (CID 91725041) is 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate.
What is the SMILES notation for 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
The canonical SMILES for 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate is C#CCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCC(C)C)C(C)C)C(C)C.
What is the InChIKey of 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
The InChIKey is GNGJTKWJRPNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-10-13-29-22(27)24(9)18(16(4)5)20(25)23(8)19(17(6)7)21(26)28-14-11-12-15(2)3/h1,15-19H,11-14H2,2-9H3.
What are the key properties of 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate has a molecular weight of 410.56 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate is sourced from PubChem (CID 91725041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).