[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate

C33H42N4O6S — CID 175883185

IUPAC[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)[C@H](CC(C)(C)C)OC(N)=O)C2)c2ccccc12
InChIInChI=1S/C33H42N4O6S/c1-21-11-6-7-13-24(21)30(38)35-27-16-17-29(26-15-9-8-14-25(26)27)44(41,42)36-22(2)23-12-10-18-37(20-23)31(39)28(43-32(34)40)19-33(3,4)5/h6-9,11,13-17,22-23,28,36H,10,12,18-20H2,1-5H3,(H2,34,40)(H,35,38)/t22?,23?,28-/m0/s1
InChIKeyBKJWLLZDHTVKBF-BSYJTBJZSA-N
MW622.79 g/mol
LogP5.21
Rot. Bonds9

About [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate

[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate (PubChem CID 175883185) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate
PubChem CID175883185
Molecular FormulaC33H42N4O6S
Molecular Weight622.79 g/mol
Exact Mass622.28
IUPAC Name[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)[C@H](CC(C)(C)C)OC(N)=O)C2)c2ccccc12
InChIInChI=1S/C33H42N4O6S/c1-21-11-6-7-13-24(21)30(38)35-27-16-17-29(26-15-9-8-14-25(26)27)44(41,42)36-22(2)23-12-10-18-37(20-23)31(39)28(43-32(34)40)19-33(3,4)5/h6-9,11,13-17,22-23,28,36H,10,12,18-20H2,1-5H3,(H2,34,40)(H,35,38)/t22?,23?,28-/m0/s1
InChIKeyBKJWLLZDHTVKBF-BSYJTBJZSA-N
XLogP5.21
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate with MolForge

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Related Compounds

tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339839
tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 167339978
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
N-[4-[[1-(2-amino-2-cyclohexylacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66998594
N-[4-[[(3S,4S)-1-[(2S)-2-aminopropanoyl]-3-ethylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide;methane
CID 159257922
2-methyl-N-[4-[1-(4-methylpiperidin-1-yl)propan-2-ylsulfamoyl]naphthalen-1-yl]benzamide
CID 167339772
ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 154455942
4-[3-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]propyl]piperidine-1-carboxamide
CID 90993185
2-methyl-N-[4-[[1-(pyrrolidine-1-carboximidoyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 59656510
N-[5-[[1-[(2S)-2-aminopropanoyl]-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 66997710
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate?
The IUPAC name of [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate (CID 175883185) is [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate?
The canonical SMILES for [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCN(C(=O)[C@H](CC(C)(C)C)OC(N)=O)C2)c2ccccc12.
What is the InChIKey of [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate?
The InChIKey is BKJWLLZDHTVKBF-BSYJTBJZSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-21-11-6-7-13-24(21)30(38)35-27-16-17-29(26-15-9-8-14-25(26)27)44(41,42)36-22(2)23-12-10-18-37(20-23)31(39)28(43-32(34)40)19-33(3,4)5/h6-9,11,13-17,22-23,28,36H,10,12,18-20H2,1-5H3,(H2,34,40)(H,35,38)/t22?,23?,28-/m0/s1.
What are the key properties of [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate?
[(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate has a molecular weight of 622.79 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-dimethyl-1-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-1-oxopentan-2-yl] carbamate is sourced from PubChem (CID 175883185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).