ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate

C30H35N3O6S — CID 66997881

IUPACethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
SMILESCCCC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)[C@@H](C(=O)OCC)C1
InChIInChI=1S/C30H35N3O6S/c1-4-10-28(34)33-18-17-26(24(19-33)30(36)39-5-2)32-40(37,38)27-16-15-25(22-13-8-9-14-23(22)27)31-29(35)21-12-7-6-11-20(21)3/h6-9,11-16,24,26,32H,4-5,10,17-19H2,1-3H3,(H,31,35)/t24-,26+/m0/s1
InChIKeyGZHGPNQLAIDNIS-AZGAKELHSA-N
MW565.69 g/mol
LogP4.26
Rot. Bonds9

About ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate

ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate (PubChem CID 66997881) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
PubChem CID66997881
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Nameethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
SMILESCCCC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)[C@@H](C(=O)OCC)C1
InChIInChI=1S/C30H35N3O6S/c1-4-10-28(34)33-18-17-26(24(19-33)30(36)39-5-2)32-40(37,38)27-16-15-25(22-13-8-9-14-23(22)27)31-29(35)21-12-7-6-11-20(21)3/h6-9,11-16,24,26,32H,4-5,10,17-19H2,1-3H3,(H,31,35)/t24-,26+/m0/s1
InChIKeyGZHGPNQLAIDNIS-AZGAKELHSA-N
XLogP4.26
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate with MolForge

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Related Compounds

diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 86594776
N-[4-[[(3S,4R)-1-butanoyl-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656421
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
methyl (3S,4S)-1-benzyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 59718047
(3S,4R)-3-ethyl-N,N-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 66998687
N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
CID 159257922
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71033142
ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 154455942
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656319

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate (CID 66997881) is ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate is CCCC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)[C@@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
The InChIKey is GZHGPNQLAIDNIS-AZGAKELHSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-4-10-28(34)33-18-17-26(24(19-33)30(36)39-5-2)32-40(37,38)27-16-15-25(22-13-8-9-14-23(22)27)31-29(35)21-12-7-6-11-20(21)3/h6-9,11-16,24,26,32H,4-5,10,17-19H2,1-3H3,(H,31,35)/t24-,26+/m0/s1.
What are the key properties of ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate?
ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate has a molecular weight of 565.69 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-butanoyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate is sourced from PubChem (CID 66997881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).