2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid

C32H36N4O6S — CID 67736500

IUPAC2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid
SMILESCC(C(=O)C1CCN(C(=O)[C@H](Cc2cccc(C#N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1)C(CCN)C(=O)O
InChIInChI=1S/C32H36N4O6S/c1-21(28(11-14-33)32(39)40)30(37)25-12-15-36(16-13-25)31(38)29(18-22-5-4-6-23(17-22)20-34)35-43(41,42)27-10-9-24-7-2-3-8-26(24)19-27/h2-10,17,19,21,25,28-29,35H,11-16,18,33H2,1H3,(H,39,40)/t21?,28?,29-/m0/s1
InChIKeyNMGAARIVFLHFNQ-JTPOLJGVSA-N
MW604.73 g/mol
LogP3.09
Rot. Bonds12

About 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid

2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid (PubChem CID 67736500) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid
PubChem CID67736500
Molecular FormulaC32H36N4O6S
Molecular Weight604.73 g/mol
Exact Mass604.24
IUPAC Name2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid
SMILESCC(C(=O)C1CCN(C(=O)[C@H](Cc2cccc(C#N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1)C(CCN)C(=O)O
InChIInChI=1S/C32H36N4O6S/c1-21(28(11-14-33)32(39)40)30(37)25-12-15-36(16-13-25)31(38)29(18-22-5-4-6-23(17-22)20-34)35-43(41,42)27-10-9-24-7-2-3-8-26(24)19-27/h2-10,17,19,21,25,28-29,35H,11-16,18,33H2,1H3,(H,39,40)/t21?,28?,29-/m0/s1
InChIKeyNMGAARIVFLHFNQ-JTPOLJGVSA-N
XLogP3.09
TPSA170.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 56851708
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate
CID 134304852
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
CID 67912511
(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid
CID 54463286
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide
CID 134304931
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid (CID 67736500) is 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid is CC(C(=O)C1CCN(C(=O)[C@H](Cc2cccc(C#N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1)C(CCN)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid?
The InChIKey is NMGAARIVFLHFNQ-JTPOLJGVSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-21(28(11-14-33)32(39)40)30(37)25-12-15-36(16-13-25)31(38)29(18-22-5-4-6-23(17-22)20-34)35-43(41,42)27-10-9-24-7-2-3-8-26(24)19-27/h2-10,17,19,21,25,28-29,35H,11-16,18,33H2,1H3,(H,39,40)/t21?,28?,29-/m0/s1.
What are the key properties of 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid?
2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid has a molecular weight of 604.73 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 67736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).