tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate

C43H51ClN4O6S — CID 138665234

IUPACtert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)CC1
InChIInChI=1S/C43H51ClN4O6S/c1-43(2,3)54-42(50)45-36-20-22-47(23-21-36)41(49)40-29-46(28-30-8-10-31(11-9-30)32-12-16-35(44)17-13-32)24-25-48(40)55(51,52)39-19-15-33-26-38(18-14-34(33)27-39)53-37-6-4-5-7-37/h8-19,26-27,36-37,40H,4-7,20-25,28-29H2,1-3H3,(H,45,50)/t40-/m0/s1
InChIKeyLRSSANXTBOECTG-FAIXQHPJSA-N
MW787.42 g/mol
LogP7.87
Rot. Bonds9

About tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate (PubChem CID 138665234) has the molecular formula C43H51ClN4O6S and a molecular weight of 787.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
PubChem CID138665234
Molecular FormulaC43H51ClN4O6S
Molecular Weight787.42 g/mol
Exact Mass786.32
IUPAC Nametert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)CC1
InChIInChI=1S/C43H51ClN4O6S/c1-43(2,3)54-42(50)45-36-20-22-47(23-21-36)41(49)40-29-46(28-30-8-10-31(11-9-30)32-12-16-35(44)17-13-32)24-25-48(40)55(51,52)39-19-15-33-26-38(18-14-34(33)27-39)53-37-6-4-5-7-37/h8-19,26-27,36-37,40H,4-7,20-25,28-29H2,1-3H3,(H,45,50)/t40-/m0/s1
InChIKeyLRSSANXTBOECTG-FAIXQHPJSA-N
XLogP7.87
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.42
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665013
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 138634843
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665501
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 146201585
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138665456
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
CID 138665016
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4S)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate (CID 138665234) is tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)CC1.
What is the InChIKey of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is LRSSANXTBOECTG-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H51ClN4O6S/c1-43(2,3)54-42(50)45-36-20-22-47(23-21-36)41(49)40-29-46(28-30-8-10-31(11-9-30)32-12-16-35(44)17-13-32)24-25-48(40)55(51,52)39-19-15-33-26-38(18-14-34(33)27-39)53-37-6-4-5-7-37/h8-19,26-27,36-37,40H,4-7,20-25,28-29H2,1-3H3,(H,45,50)/t40-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 787.42 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 138665234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).