(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C30H40BrFN4O6S — CID 59765347

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)c1
InChIInChI=1S/C30H40BrFN4O6S/c1-41-24-5-3-4-21(14-24)17-34-29(37)28-16-25(42-19-22-7-8-23(31)15-26(22)32)18-36(28)30(38)27(35-43(2,39)40)9-6-20-10-12-33-13-11-20/h3-5,7-8,14-15,20,25,27-28,33,35H,6,9-13,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1
InChIKeyTVKWLGBPRRMVET-KZQOYIJHSA-N
MW683.64 g/mol
LogP3.10
Rot. Bonds13

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 59765347) has the molecular formula C30H40BrFN4O6S and a molecular weight of 683.64 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID59765347
Molecular FormulaC30H40BrFN4O6S
Molecular Weight683.64 g/mol
Exact Mass682.18
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)c1
InChIInChI=1S/C30H40BrFN4O6S/c1-41-24-5-3-4-21(14-24)17-34-29(37)28-16-25(42-19-22-7-8-23(31)15-26(22)32)18-36(28)30(38)27(35-43(2,39)40)9-6-20-10-12-33-13-11-20/h3-5,7-8,14-15,20,25,27-28,33,35H,6,9-13,16-19H2,1-2H3,(H,34,37)/t25-,27-,28+/m1/s1
InChIKeyTVKWLGBPRRMVET-KZQOYIJHSA-N
XLogP3.10
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.64
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide 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 (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 59765347) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)c1.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is TVKWLGBPRRMVET-KZQOYIJHSA-N. The full InChI is InChI=1S/C30H40BrFN4O6S/c1-41-24-5-3-4-21(14-24)17-34-29(37)28-16-25(42-19-22-7-8-23(31)15-26(22)32)18-36(28)30(38)27(35-43(2,39)40)9-6-20-10-12-33-13-11-20/h3-5,7-8,14-15,20,25,27-28,33,35H,6,9-13,16-19H2,1-2H3,(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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 683.64 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).