ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate

C29H33N3O3S — CID 143966239

IUPACethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(CNSC)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C29H33N3O3S/c1-3-35-28(33)15-23-14-25(18-30-16-23)27-12-9-22(17-31-36-2)13-26(27)20-32(29(34)24-10-11-24)19-21-7-5-4-6-8-21/h4-9,12-14,16,18,24,31H,3,10-11,15,17,19-20H2,1-2H3
InChIKeyHNMZULDRLVBHFL-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.16
Rot. Bonds12

About ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate

ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate (PubChem CID 143966239) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate
PubChem CID143966239
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Nameethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(CNSC)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C29H33N3O3S/c1-3-35-28(33)15-23-14-25(18-30-16-23)27-12-9-22(17-31-36-2)13-26(27)20-32(29(34)24-10-11-24)19-21-7-5-4-6-8-21/h4-9,12-14,16,18,24,31H,3,10-11,15,17,19-20H2,1-2H3
InChIKeyHNMZULDRLVBHFL-UHFFFAOYSA-N
XLogP5.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate 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

2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid
CID 45138479
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 45138630
ethyl 2-[5-[2-[[cyclopropanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 70902045
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid
CID 58565171
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66605234
ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate
CID 58565224
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686
ethyl 2-[5-[2-[[ethyl-(2-pyridin-2-ylacetyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 67212684
ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate
CID 143966231
N-benzyl-N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 3215107
ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
CID 58149020
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate (CID 143966239) is ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(-c2ccc(CNSC)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate?
The InChIKey is HNMZULDRLVBHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-3-35-28(33)15-23-14-25(18-30-16-23)27-12-9-22(17-31-36-2)13-26(27)20-32(29(34)24-10-11-24)19-21-7-5-4-6-8-21/h4-9,12-14,16,18,24,31H,3,10-11,15,17,19-20H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate?
ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate has a molecular weight of 503.67 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 143966239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).