N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide

C41H49ClN4O7S — CID 58474020

IUPACN-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H](CCC1CCCCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](Cc1ccc(CN)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C41H49ClN4O7S/c1-54(50,51)45-35(20-17-27-7-3-2-4-8-27)41(49)46-25-33(52-26-30-15-18-32(42)19-16-30)23-36(46)37(47)22-31(21-28-11-13-29(24-43)14-12-28)39(48)40-44-34-9-5-6-10-38(34)53-40/h5-6,9-16,18-19,27,31,33,35-36,45H,2-4,7-8,17,20-26,43H2,1H3/t31-,33-,35-,36+/m1/s1
InChIKeyWYTTZIPXAHGVFC-CPYPKBTGSA-N
MW777.38 g/mol
LogP6.41
Rot. Bonds17

About N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide

N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 58474020) has the molecular formula C41H49ClN4O7S and a molecular weight of 777.38 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
PubChem CID58474020
Molecular FormulaC41H49ClN4O7S
Molecular Weight777.38 g/mol
Exact Mass776.30
IUPAC NameN-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H](CCC1CCCCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](Cc1ccc(CN)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C41H49ClN4O7S/c1-54(50,51)45-35(20-17-27-7-3-2-4-8-27)41(49)46-25-33(52-26-30-15-18-32(42)19-16-30)23-36(46)37(47)22-31(21-28-11-13-29(24-43)14-12-28)39(48)40-44-34-9-5-6-10-38(34)53-40/h5-6,9-16,18-19,27,31,33,35-36,45H,2-4,7-8,17,20-26,43H2,1H3/t31-,33-,35-,36+/m1/s1
InChIKeyWYTTZIPXAHGVFC-CPYPKBTGSA-N
XLogP6.41
TPSA161.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.38
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide with MolForge

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Related Compounds

(4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 143733799
4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid
CID 58474098
(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59013202
(4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 143733828
(4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 143733851
(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclopentyl-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 143733813
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate
CID 25016275
N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide
CID 58474064
N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
CID 58474015
(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione
CID 58351826
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58473893
(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[(2S)-1-(5-methyl-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 25018078

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide (CID 58474020) is N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide is CS(=O)(=O)N[C@H](CCC1CCCCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](Cc1ccc(CN)cc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is WYTTZIPXAHGVFC-CPYPKBTGSA-N. The full InChI is InChI=1S/C41H49ClN4O7S/c1-54(50,51)45-35(20-17-27-7-3-2-4-8-27)41(49)46-25-33(52-26-30-15-18-32(42)19-16-30)23-36(46)37(47)22-31(21-28-11-13-29(24-43)14-12-28)39(48)40-44-34-9-5-6-10-38(34)53-40/h5-6,9-16,18-19,27,31,33,35-36,45H,2-4,7-8,17,20-26,43H2,1H3/t31-,33-,35-,36+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?
N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 777.38 g/mol, XLogP of 6.41, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 58474020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).