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

C29H37BrClFN4O5S — CID 59765373

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C29H37BrClFN4O5S/c1-42(39,40)35-26(8-5-19-9-11-33-12-10-19)29(38)36-17-24(41-18-21-6-7-22(30)14-25(21)32)15-27(36)28(37)34-16-20-3-2-4-23(31)13-20/h2-4,6-7,13-14,19,24,26-27,33,35H,5,8-12,15-18H2,1H3,(H,34,37)/t24-,26-,27+/m1/s1
InChIKeyPMQMCXVWPKWIJK-IEUSDUHPSA-N
MW688.06 g/mol
LogP3.74
Rot. Bonds12

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

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765373) has the molecular formula C29H37BrClFN4O5S and a molecular weight of 688.06 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)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-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765373
Molecular FormulaC29H37BrClFN4O5S
Molecular Weight688.06 g/mol
Exact Mass686.13
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C29H37BrClFN4O5S/c1-42(39,40)35-26(8-5-19-9-11-33-12-10-19)29(38)36-17-24(41-18-21-6-7-22(30)14-25(21)32)15-27(36)28(37)34-16-20-3-2-4-23(31)13-20/h2-4,6-7,13-14,19,24,26-27,33,35H,5,8-12,15-18H2,1H3,(H,34,37)/t24-,26-,27+/m1/s1
InChIKeyPMQMCXVWPKWIJK-IEUSDUHPSA-N
XLogP3.74
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.06
LogP ≤ 53.74
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]-N-[(3-chlorophenyl)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-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765373) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PMQMCXVWPKWIJK-IEUSDUHPSA-N. The full InChI is InChI=1S/C29H37BrClFN4O5S/c1-42(39,40)35-26(8-5-19-9-11-33-12-10-19)29(38)36-17-24(41-18-21-6-7-22(30)14-25(21)32)15-27(36)28(37)34-16-20-3-2-4-23(31)13-20/h2-4,6-7,13-14,19,24,26-27,33,35H,5,8-12,15-18H2,1H3,(H,34,37)/t24-,26-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(3-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 688.06 g/mol, XLogP of 3.74, 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-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).