3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide

C28H36N4O3S — CID 130476269

IUPAC3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
SMILESCCN1Cc2cc(CCC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O
InChIInChI=1S/C28H36N4O3S/c1-3-31-19-21-17-20(10-12-23(21)29-15-14-27(31)34)11-13-26(33)30-18-28(35)32-16-6-8-24(32)22-7-4-5-9-25(22)36-2/h4-5,7,9-10,12,17,24,29H,3,6,8,11,13-16,18-19H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyVBCFNWAKUIRDJO-XMMPIXPASA-N
MW508.69 g/mol
LogP3.99
Rot. Bonds8

About 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide

3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide (PubChem CID 130476269) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
PubChem CID130476269
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Name3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
SMILESCCN1Cc2cc(CCC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O
InChIInChI=1S/C28H36N4O3S/c1-3-31-19-21-17-20(10-12-23(21)29-15-14-27(31)34)11-13-26(33)30-18-28(35)32-16-6-8-24(32)22-7-4-5-9-25(22)36-2/h4-5,7,9-10,12,17,24,29H,3,6,8,11,13-16,18-19H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyVBCFNWAKUIRDJO-XMMPIXPASA-N
XLogP3.99
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide 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

1-[(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476250
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24981967
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
CID 127046107
SMCypI C31
CID 134817255
1-[(4-Aminophenyl)methyl]-3-[3-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidine-1-carbonyl]propyl]urea
CID 53259475
1-(4-Aminobenzyl)-3-[(2s)-4-(Methylsulfanyl)-1-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-1-Oxobutan-2-Yl]urea
CID 72771088
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 16325201
1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea
CID 155549580
1-[(4-Aminophenyl)methyl]-3-[3-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidine-1-carbonyl]butyl]urea
CID 53259476
1-[(4-Aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 53259477
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-1-propanoyl-2,3-dihydro-1H-indole-2-carboxamide
CID 16027691
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[12-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]dodecyl]pentanamide
CID 57402941

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The IUPAC name of 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide (CID 130476269) is 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The canonical SMILES for 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide is CCN1Cc2cc(CCC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O.
What is the InChIKey of 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The InChIKey is VBCFNWAKUIRDJO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-3-31-19-21-17-20(10-12-23(21)29-15-14-27(31)34)11-13-26(33)30-18-28(35)32-16-6-8-24(32)22-7-4-5-9-25(22)36-2/h4-5,7,9-10,12,17,24,29H,3,6,8,11,13-16,18-19H2,1-2H3,(H,30,33)/t24-/m1/s1.
What are the key properties of 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?
3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 508.69 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 130476269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).