methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate

C29H25N3O5 — CID 30712549

IUPACmethyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)c2)c1
InChIInChI=1S/C29H25N3O5/c1-37-29(36)23-7-2-5-20(17-23)10-11-21-6-3-8-24(18-21)31-26(33)19-30-28(35)22-12-14-25(15-13-22)32-16-4-9-27(32)34/h2-3,5-8,12-15,17-18H,4,9,16,19H2,1H3,(H,30,35)(H,31,33)
InChIKeyWQPGKQUACZQWDT-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.37
Rot. Bonds6

About methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 30712549) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID30712549
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Namemethyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)c2)c1
InChIInChI=1S/C29H25N3O5/c1-37-29(36)23-7-2-5-20(17-23)10-11-21-6-3-8-24(18-21)31-26(33)19-30-28(35)22-12-14-25(15-13-22)32-16-4-9-27(32)34/h2-3,5-8,12-15,17-18H,4,9,16,19H2,1H3,(H,30,35)(H,31,33)
InChIKeyWQPGKQUACZQWDT-UHFFFAOYSA-N
XLogP3.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

N-[2-(3-methylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24535918
N-[2-oxo-2-(3-propoxyanilino)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38824667
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9039877
N,N-diethyl-3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]benzamide
CID 26313419
N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51218960
N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46584847
N-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]benzamide
CID 8745955
butyl 4-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]benzoate
CID 35144060
N-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9210686
N-[2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9319832
ethyl 3-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]benzoate
CID 32621761
methyl 2-[[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]benzoyl]amino]acetate
CID 32622035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate (CID 30712549) is methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is WQPGKQUACZQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-37-29(36)23-7-2-5-20(17-23)10-11-21-6-3-8-24(18-21)31-26(33)19-30-28(35)22-12-14-25(15-13-22)32-16-4-9-27(32)34/h2-3,5-8,12-15,17-18H,4,9,16,19H2,1H3,(H,30,35)(H,31,33).
What are the key properties of methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 495.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 30712549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).