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

C29H38BrClN4O5S — CID 59765340

IUPAC(2S,4R)-N-[(3-bromophenyl)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)NCc1cccc(Br)c1
InChIInChI=1S/C29H38BrClN4O5S/c1-41(38,39)34-26(10-7-20-11-13-32-14-12-20)29(37)35-18-25(40-19-21-5-8-24(31)9-6-21)16-27(35)28(36)33-17-22-3-2-4-23(30)15-22/h2-6,8-9,15,20,25-27,32,34H,7,10-14,16-19H2,1H3,(H,33,36)/t25-,26-,27+/m1/s1
InChIKeyNISCOUURMNVLJH-PFBJBMPXSA-N
MW670.07 g/mol
LogP3.60
Rot. Bonds12

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

(2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765340) has the molecular formula C29H38BrClN4O5S and a molecular weight of 670.07 g/mol. Its IUPAC name is (2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765340
Molecular FormulaC29H38BrClN4O5S
Molecular Weight670.07 g/mol
Exact Mass668.14
IUPAC Name(2S,4R)-N-[(3-bromophenyl)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)NCc1cccc(Br)c1
InChIInChI=1S/C29H38BrClN4O5S/c1-41(38,39)34-26(10-7-20-11-13-32-14-12-20)29(37)35-18-25(40-19-21-5-8-24(31)9-6-21)16-27(35)28(36)33-17-22-3-2-4-23(30)15-22/h2-6,8-9,15,20,25-27,32,34H,7,10-14,16-19H2,1H3,(H,33,36)/t25-,26-,27+/m1/s1
InChIKeyNISCOUURMNVLJH-PFBJBMPXSA-N
XLogP3.60
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.07
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765340) is (2S,4R)-N-[(3-bromophenyl)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-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-bromophenyl)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)NCc1cccc(Br)c1.
What is the InChIKey of (2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is NISCOUURMNVLJH-PFBJBMPXSA-N. The full InChI is InChI=1S/C29H38BrClN4O5S/c1-41(38,39)34-26(10-7-20-11-13-32-14-12-20)29(37)35-18-25(40-19-21-5-8-24(31)9-6-21)16-27(35)28(36)33-17-22-3-2-4-23(30)15-22/h2-6,8-9,15,20,25-27,32,34H,7,10-14,16-19H2,1H3,(H,33,36)/t25-,26-,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 670.07 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).