[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid

C23H28BrClN4O5S — CID 122552757

IUPAC[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@@H](N(C)C(=O)O)C2)cc1N
InChIInChI=1S/C23H28BrClN4O5S/c1-3-35(33,34)21-5-4-16(25)8-14(21)11-27-22(30)18-10-19(24)15(9-20(18)26)12-29-7-6-17(13-29)28(2)23(31)32/h4-5,8-10,17H,3,6-7,11-13,26H2,1-2H3,(H,27,30)(H,31,32)/t17-/m1/s1
InChIKeyMJFGISOIUSZARN-QGZVFWFLSA-N
MW587.92 g/mol
LogP3.59
Rot. Bonds8

About [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 122552757) has the molecular formula C23H28BrClN4O5S and a molecular weight of 587.92 g/mol. Its IUPAC name is [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID122552757
Molecular FormulaC23H28BrClN4O5S
Molecular Weight587.92 g/mol
Exact Mass586.07
IUPAC Name[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@@H](N(C)C(=O)O)C2)cc1N
InChIInChI=1S/C23H28BrClN4O5S/c1-3-35(33,34)21-5-4-16(25)8-14(21)11-27-22(30)18-10-19(24)15(9-20(18)26)12-29-7-6-17(13-29)28(2)23(31)32/h4-5,8-10,17H,3,6-7,11-13,26H2,1-2H3,(H,27,30)(H,31,32)/t17-/m1/s1
InChIKeyMJFGISOIUSZARN-QGZVFWFLSA-N
XLogP3.59
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.92
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid 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

6-Bromo-3-(5-chloro-2-ethanesulfonyl-benzyl-7-[3-(4-fluoro-piperidin-1-yl)-pyrrolidin-1-ylmethyl]-1H-quinazoline-2,4-dione
CID 117921845
6-Bromo-3-(5-chloro-2-ethanesulfonyl-benzyl)-7-[3-(4,4-difluoro-piperidin-1-yl)-pyrrolidin-1-ylmethyl]-1H-quinazoline-2,4-dione
CID 117922337
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3R)-3-(methanesulfonamido)pyrrolidin-1-yl]methyl]benzamide
CID 117920551
4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]benzamide
CID 117920589
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3R)-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]methyl]benzamide
CID 117920849
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]benzamide
CID 117920927
4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]benzamide
CID 117921029
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzamide
CID 117921117
6-Bromo-3-(5-chloro-2-ethanesulfonyl-benzyl)-7-(4-methyl-piperazin-1-ylmethyl)-1H-quinazoline-2,4-dione
CID 117921515
6-Bromo-3-(5-chloro-2-ethanesulfonyl-benzyl)-7-piperazin-1-ylmethyl-1H-quinazoline-2,4-dione
CID 117921606
7-[1,3'']Bipyrrolidinyl-1''-ylmethyl-6-bromo-3-(5-chloro-2-ethanesulfonyl-benzyl)-1H-quinazoline-2,4-dione
CID 117921777
N-{(R)-1-[6-Bromo-3-(5-chloro-2-ethanesulfonyl-benzyl)-2,4-dioxo-1,2,3,4-tetrahydro-quinazolin-7-ylmethyl]-pyrrolidin-3-yl}-acetamide
CID 117921862

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 122552757) is [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@@H](N(C)C(=O)O)C2)cc1N.
What is the InChIKey of [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is MJFGISOIUSZARN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28BrClN4O5S/c1-3-35(33,34)21-5-4-16(25)8-14(21)11-27-22(30)18-10-19(24)15(9-20(18)26)12-29-7-6-17(13-29)28(2)23(31)32/h4-5,8-10,17H,3,6-7,11-13,26H2,1-2H3,(H,27,30)(H,31,32)/t17-/m1/s1.
What are the key properties of [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 587.92 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 122552757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).