(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

C30H40BrFN4O5S — CID 59765330

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O
InChIInChI=1S/C30H40BrFN4O5S/c1-20-5-3-4-6-22(20)17-34-29(37)28-16-25(41-19-23-8-9-24(31)15-26(23)32)18-36(28)30(38)27(35-42(2,39)40)10-7-21-11-13-33-14-12-21/h3-6,8-9,15,21,25,27-28,33,35H,7,10-14,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1
InChIKeyMZXDOXMOVWGWGL-KZQOYIJHSA-N
MW667.64 g/mol
LogP3.40
Rot. Bonds12

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 59765330) has the molecular formula C30H40BrFN4O5S and a molecular weight of 667.64 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID59765330
Molecular FormulaC30H40BrFN4O5S
Molecular Weight667.64 g/mol
Exact Mass666.19
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O
InChIInChI=1S/C30H40BrFN4O5S/c1-20-5-3-4-6-22(20)17-34-29(37)28-16-25(41-19-23-8-9-24(31)15-26(23)32)18-36(28)30(38)27(35-42(2,39)40)10-7-21-11-13-33-14-12-21/h3-6,8-9,15,21,25,27-28,33,35H,7,10-14,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1
InChIKeyMZXDOXMOVWGWGL-KZQOYIJHSA-N
XLogP3.40
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.64
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 59765330) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCNCC1)NS(C)(=O)=O.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MZXDOXMOVWGWGL-KZQOYIJHSA-N. The full InChI is InChI=1S/C30H40BrFN4O5S/c1-20-5-3-4-6-22(20)17-34-29(37)28-16-25(41-19-23-8-9-24(31)15-26(23)32)18-36(28)30(38)27(35-42(2,39)40)10-7-21-11-13-33-14-12-21/h3-6,8-9,15,21,25,27-28,33,35H,7,10-14,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 667.64 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).