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

C30H39BrClFN4O5S — CID 59765329

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)cc1Cl
InChIInChI=1S/C30H39BrClFN4O5S/c1-19-3-4-21(13-25(19)32)16-35-29(38)28-15-24(42-18-22-6-7-23(31)14-26(22)33)17-37(28)30(39)27(36-43(2,40)41)8-5-20-9-11-34-12-10-20/h3-4,6-7,13-14,20,24,27-28,34,36H,5,8-12,15-18H2,1-2H3,(H,35,38)/t24-,27-,28+/m1/s1
InChIKeyYUZJOUHLXKLXSP-RTVRTQBESA-N
MW702.09 g/mol
LogP4.05
Rot. Bonds12

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

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765329) has the molecular formula C30H39BrClFN4O5S and a molecular weight of 702.09 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765329
Molecular FormulaC30H39BrClFN4O5S
Molecular Weight702.09 g/mol
Exact Mass700.15
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)cc1Cl
InChIInChI=1S/C30H39BrClFN4O5S/c1-19-3-4-21(13-25(19)32)16-35-29(38)28-15-24(42-18-22-6-7-23(31)14-26(22)33)17-37(28)30(39)27(36-43(2,40)41)8-5-20-9-11-34-12-10-20/h3-4,6-7,13-14,20,24,27-28,34,36H,5,8-12,15-18H2,1-2H3,(H,35,38)/t24-,27-,28+/m1/s1
InChIKeyYUZJOUHLXKLXSP-RTVRTQBESA-N
XLogP4.05
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.09
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765329) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YUZJOUHLXKLXSP-RTVRTQBESA-N. The full InChI is InChI=1S/C30H39BrClFN4O5S/c1-19-3-4-21(13-25(19)32)16-35-29(38)28-15-24(42-18-22-6-7-23(31)14-26(22)33)17-37(28)30(39)27(36-43(2,40)41)8-5-20-9-11-34-12-10-20/h3-4,6-7,13-14,20,24,27-28,34,36H,5,8-12,15-18H2,1-2H3,(H,35,38)/t24-,27-,28+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 702.09 g/mol, XLogP of 4.05, 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]-N-[(3-chloro-4-methylphenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).