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

C26H33N5O3S — CID 155545905

IUPAC1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCCN1Cc2cc(NC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O
InChIInChI=1S/C26H33N5O3S/c1-3-30-17-18-15-19(10-11-21(18)27-13-12-24(30)32)29-26(34)28-16-25(33)31-14-6-8-22(31)20-7-4-5-9-23(20)35-2/h4-5,7,9-11,15,22,27H,3,6,8,12-14,16-17H2,1-2H3,(H2,28,29,34)/t22-/m1/s1
InChIKeyXPUPLSFJDSEFKR-JOCHJYFZSA-N
MW495.65 g/mol
LogP4.06
Rot. Bonds6

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

1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 155545905) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
PubChem CID155545905
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCCN1Cc2cc(NC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O
InChIInChI=1S/C26H33N5O3S/c1-3-30-17-18-15-19(10-11-21(18)27-13-12-24(30)32)29-26(34)28-16-25(33)31-14-6-8-22(31)20-7-4-5-9-23(20)35-2/h4-5,7,9-11,15,22,27H,3,6,8,12-14,16-17H2,1-2H3,(H2,28,29,34)/t22-/m1/s1
InChIKeyXPUPLSFJDSEFKR-JOCHJYFZSA-N
XLogP4.06
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea 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 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 155545905) is 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is CCN1Cc2cc(NC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O.
What is the InChIKey of 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The InChIKey is XPUPLSFJDSEFKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-30-17-18-15-19(10-11-21(18)27-13-12-24(30)32)29-26(34)28-16-25(33)31-14-6-8-22(31)20-7-4-5-9-23(20)35-2/h4-5,7,9-11,15,22,27H,3,6,8,12-14,16-17H2,1-2H3,(H2,28,29,34)/t22-/m1/s1.
What are the key properties of 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 495.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 155545905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).