N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide

C31H33N5O4S — CID 163747100

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
SMILESCCNc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C31H33N5O4S/c1-2-33-26-15-17-28(18-16-26)41(39,40)36(22-27-10-6-7-19-34-27)21-24-11-13-25(14-12-24)31(38)35-29(30(32)37)20-23-8-4-3-5-9-23/h3-19,29,33H,2,20-22H2,1H3,(H2,32,37)(H,35,38)/t29-/m0/s1
InChIKeyLMUNYGZGJKWXHV-LJAQVGFWSA-N
MW571.70 g/mol
LogP3.73
Rot. Bonds13

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide (PubChem CID 163747100) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
PubChem CID163747100
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
SMILESCCNc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C31H33N5O4S/c1-2-33-26-15-17-28(18-16-26)41(39,40)36(22-27-10-6-7-19-34-27)21-24-11-13-25(14-12-24)31(38)35-29(30(32)37)20-23-8-4-3-5-9-23/h3-19,29,33H,2,20-22H2,1H3,(H2,32,37)(H,35,38)/t29-/m0/s1
InChIKeyLMUNYGZGJKWXHV-LJAQVGFWSA-N
XLogP3.73
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
CID 58129131
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
N-[4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 121084567
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
4-[benzyl(ethyl)sulfamoyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4155724
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide (CID 163747100) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide is CCNc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2)Cc2ccccn2)cc1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
The InChIKey is LMUNYGZGJKWXHV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-2-33-26-15-17-28(18-16-26)41(39,40)36(22-27-10-6-7-19-34-27)21-24-11-13-25(14-12-24)31(38)35-29(30(32)37)20-23-8-4-3-5-9-23/h3-19,29,33H,2,20-22H2,1H3,(H2,32,37)(H,35,38)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide has a molecular weight of 571.70 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide is sourced from PubChem (CID 163747100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).