[(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'}

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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).