tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C29H46N4O4S — CID 138654501

IUPACtert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC(CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H46N4O4S/c1-29(2,3)37-28(36)30-18-26(34)32-25(21-38-20-23-12-8-5-9-13-23)27(35)31-24-14-16-33(17-15-24)19-22-10-6-4-7-11-22/h4,6-7,10-11,23-25H,5,8-9,12-21H2,1-3H3,(H,30,36)(H,31,35)(H,32,34)
InChIKeyMEMJOUZWDNGBNA-UHFFFAOYSA-N
MW546.78 g/mol
LogP4.09
Rot. Bonds11

About tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 138654501) has the molecular formula C29H46N4O4S and a molecular weight of 546.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID138654501
Molecular FormulaC29H46N4O4S
Molecular Weight546.78 g/mol
Exact Mass546.32
IUPAC Nametert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC(CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H46N4O4S/c1-29(2,3)37-28(36)30-18-26(34)32-25(21-38-20-23-12-8-5-9-13-23)27(35)31-24-14-16-33(17-15-24)19-22-10-6-4-7-11-22/h4,6-7,10-11,23-25H,5,8-9,12-21H2,1-3H3,(H,30,36)(H,31,35)(H,32,34)
InChIKeyMEMJOUZWDNGBNA-UHFFFAOYSA-N
XLogP4.09
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.78
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride
CID 69317692
tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69320607
tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate
CID 18173409
(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 21352138
(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 21352132
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 91313287
N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 69211617
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69001141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 138654501) is tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NC(CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is MEMJOUZWDNGBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4S/c1-29(2,3)37-28(36)30-18-26(34)32-25(21-38-20-23-12-8-5-9-13-23)27(35)31-24-14-16-33(17-15-24)19-22-10-6-4-7-11-22/h4,6-7,10-11,23-25H,5,8-9,12-21H2,1-3H3,(H,30,36)(H,31,35)(H,32,34).
What are the key properties of tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 546.78 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138654501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).