N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide

C24H29N3O4 — CID 123653570

IUPACN-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C1C=CC#CC1)C(=O)NC(C=O)C(C)C
InChIInChI=1S/C24H29N3O4/c1-16(2)21(15-28)27-22(29)17(3)25-24(31)20(14-18-10-6-4-7-11-18)26-23(30)19-12-8-5-9-13-19/h4,6-8,10-12,15-17,19-21H,13-14H2,1-3H3,(H,25,31)(H,26,30)(H,27,29)
InChIKeyRSMYXMHSDZPYAC-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.14
Rot. Bonds10

About N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide

N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide (PubChem CID 123653570) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide
PubChem CID123653570
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C1C=CC#CC1)C(=O)NC(C=O)C(C)C
InChIInChI=1S/C24H29N3O4/c1-16(2)21(15-28)27-22(29)17(3)25-24(31)20(14-18-10-6-4-7-11-18)26-23(30)19-12-8-5-9-13-19/h4,6-8,10-12,15-17,19-21H,13-14H2,1-3H3,(H,25,31)(H,26,30)(H,27,29)
InChIKeyRSMYXMHSDZPYAC-UHFFFAOYSA-N
XLogP1.14
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide 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 N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide?
The IUPAC name of N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide (CID 123653570) is N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide.
What is the SMILES notation for N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide?
The canonical SMILES for N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide is CC(NC(=O)C(Cc1ccccc1)NC(=O)C1C=CC#CC1)C(=O)NC(C=O)C(C)C.
What is the InChIKey of N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide?
The InChIKey is RSMYXMHSDZPYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16(2)21(15-28)27-22(29)17(3)25-24(31)20(14-18-10-6-4-7-11-18)26-23(30)19-12-8-5-9-13-19/h4,6-8,10-12,15-17,19-21H,13-14H2,1-3H3,(H,25,31)(H,26,30)(H,27,29).
What are the key properties of N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide?
N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohex-2-en-4-yne-1-carboxamide is sourced from PubChem (CID 123653570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).