(2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C29H37Cl2FN4O5S — CID 59765336

IUPAC(2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)NCc1cc(Cl)ccc1F
InChIInChI=1S/C29H37Cl2FN4O5S/c1-42(39,40)35-26(9-4-19-10-12-33-13-11-19)29(38)36-17-24(41-18-20-2-5-22(30)6-3-20)15-27(36)28(37)34-16-21-14-23(31)7-8-25(21)32/h2-3,5-8,14,19,24,26-27,33,35H,4,9-13,15-18H2,1H3,(H,34,37)/t24-,26-,27+/m1/s1
InChIKeyBCZYNDZBDUFZFU-IEUSDUHPSA-N
MW643.61 g/mol
LogP3.63
Rot. Bonds12

About (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765336) has the molecular formula C29H37Cl2FN4O5S and a molecular weight of 643.61 g/mol. Its IUPAC name is (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765336
Molecular FormulaC29H37Cl2FN4O5S
Molecular Weight643.61 g/mol
Exact Mass642.18
IUPAC Name(2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)NCc1cc(Cl)ccc1F
InChIInChI=1S/C29H37Cl2FN4O5S/c1-42(39,40)35-26(9-4-19-10-12-33-13-11-19)29(38)36-17-24(41-18-20-2-5-22(30)6-3-20)15-27(36)28(37)34-16-21-14-23(31)7-8-25(21)32/h2-3,5-8,14,19,24,26-27,33,35H,4,9-13,15-18H2,1H3,(H,34,37)/t24-,26-,27+/m1/s1
InChIKeyBCZYNDZBDUFZFU-IEUSDUHPSA-N
XLogP3.63
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.61
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-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)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765336) is (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-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(Cl)cc2)C[C@H]1C(=O)NCc1cc(Cl)ccc1F.
What is the InChIKey of (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BCZYNDZBDUFZFU-IEUSDUHPSA-N. The full InChI is InChI=1S/C29H37Cl2FN4O5S/c1-42(39,40)35-26(9-4-19-10-12-33-13-11-19)29(38)36-17-24(41-18-20-2-5-22(30)6-3-20)15-27(36)28(37)34-16-21-14-23(31)7-8-25(21)32/h2-3,5-8,14,19,24,26-27,33,35H,4,9-13,15-18H2,1H3,(H,34,37)/t24-,26-,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 643.61 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(5-chloro-2-fluorophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).