tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate

C43H50N6O6 — CID 137475873

IUPACtert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C43H50N6O6/c1-10-37(50)45-35-25-31(18-19-33(35)39(52)48-20-22-49(23-21-48)41(54)55-43(6,7)8)44-36-24-29(26-47(9)40(36)53)32-12-11-13-34(27(32)2)46-38(51)28-14-16-30(17-15-28)42(3,4)5/h10-19,24-26,44H,1,20-23H2,2-9H3,(H,45,50)(H,46,51)
InChIKeyMMIJPXPCSOHADN-UHFFFAOYSA-N
MW746.91 g/mol
LogP7.47
Rot. Bonds8

About tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 137475873) has the molecular formula C43H50N6O6 and a molecular weight of 746.91 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate
PubChem CID137475873
Molecular FormulaC43H50N6O6
Molecular Weight746.91 g/mol
Exact Mass746.38
IUPAC Nametert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C43H50N6O6/c1-10-37(50)45-35-25-31(18-19-33(35)39(52)48-20-22-49(23-21-48)41(54)55-43(6,7)8)44-36-24-29(26-47(9)40(36)53)32-12-11-13-34(27(32)2)46-38(51)28-14-16-30(17-15-28)42(3,4)5/h10-19,24-26,44H,1,20-23H2,2-9H3,(H,45,50)(H,46,51)
InChIKeyMMIJPXPCSOHADN-UHFFFAOYSA-N
XLogP7.47
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate (CID 137475873) is tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is MMIJPXPCSOHADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O6/c1-10-37(50)45-35-25-31(18-19-33(35)39(52)48-20-22-49(23-21-48)41(54)55-43(6,7)8)44-36-24-29(26-47(9)40(36)53)32-12-11-13-34(27(32)2)46-38(51)28-14-16-30(17-15-28)42(3,4)5/h10-19,24-26,44H,1,20-23H2,2-9H3,(H,45,50)(H,46,51).
What are the key properties of tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 746.91 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-(prop-2-enoylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 137475873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).