2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C45H53N5O6 — CID 174264416

IUPAC2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1ccc(NCCCCCN2CCN(c3ccc([C@@H]4c5ccc(O)cc5OC[C@@H]4c4ccccc4)cc3)CC2)cc1C=O
InChIInChI=1S/C45H53N5O6/c1-46-44(54)41(12-9-27-51)48(2)45(55)38-19-15-35(28-34(38)30-52)47-21-7-4-8-22-49-23-25-50(26-24-49)36-16-13-33(14-17-36)43-39-20-18-37(53)29-42(39)56-31-40(43)32-10-5-3-6-11-32/h3,5-6,10-11,13-20,27-30,40-41,43,47,53H,4,7-9,12,21-26,31H2,1-2H3,(H,46,54)/t40-,41?,43-/m1/s1
InChIKeyATSXFPHUHQUEMY-ONFKHFGKSA-N
MW759.95 g/mol
LogP6.08
Rot. Bonds17

About 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 174264416) has the molecular formula C45H53N5O6 and a molecular weight of 759.95 g/mol. Its IUPAC name is 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID174264416
Molecular FormulaC45H53N5O6
Molecular Weight759.95 g/mol
Exact Mass759.40
IUPAC Name2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1ccc(NCCCCCN2CCN(c3ccc([C@@H]4c5ccc(O)cc5OC[C@@H]4c4ccccc4)cc3)CC2)cc1C=O
InChIInChI=1S/C45H53N5O6/c1-46-44(54)41(12-9-27-51)48(2)45(55)38-19-15-35(28-34(38)30-52)47-21-7-4-8-22-49-23-25-50(26-24-49)36-16-13-33(14-17-36)43-39-20-18-37(53)29-42(39)56-31-40(43)32-10-5-3-6-11-32/h3,5-6,10-11,13-20,27-30,40-41,43,47,53H,4,7-9,12,21-26,31H2,1-2H3,(H,46,54)/t40-,41?,43-/m1/s1
InChIKeyATSXFPHUHQUEMY-ONFKHFGKSA-N
XLogP6.08
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.95
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide 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 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 174264416) is 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C)C(=O)c1ccc(NCCCCCN2CCN(c3ccc([C@@H]4c5ccc(O)cc5OC[C@@H]4c4ccccc4)cc3)CC2)cc1C=O.
What is the InChIKey of 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is ATSXFPHUHQUEMY-ONFKHFGKSA-N. The full InChI is InChI=1S/C45H53N5O6/c1-46-44(54)41(12-9-27-51)48(2)45(55)38-19-15-35(28-34(38)30-52)47-21-7-4-8-22-49-23-25-50(26-24-49)36-16-13-33(14-17-36)43-39-20-18-37(53)29-42(39)56-31-40(43)32-10-5-3-6-11-32/h3,5-6,10-11,13-20,27-30,40-41,43,47,53H,4,7-9,12,21-26,31H2,1-2H3,(H,46,54)/t40-,41?,43-/m1/s1.
What are the key properties of 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 759.95 g/mol, XLogP of 6.08, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 174264416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).