tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C34H49N3O3S — CID 159326700

IUPACtert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCSc1ccc(C(c2ccccc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C34H49N3O3S/c1-33(2,3)29-24-36(31(26-11-9-8-10-12-26)27-13-15-28(41-7)16-14-27)21-22-37(29)30(38)23-25-17-19-35(20-18-25)32(39)40-34(4,5)6/h8-16,25,29,31H,17-24H2,1-7H3/t29-,31?/m1/s1
InChIKeyLELKJBBIESPWFE-FDOABKJOSA-N
MW579.85 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 159326700) has the molecular formula C34H49N3O3S and a molecular weight of 579.85 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID159326700
Molecular FormulaC34H49N3O3S
Molecular Weight579.85 g/mol
Exact Mass579.35
IUPAC Nametert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCSc1ccc(C(c2ccccc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](C(C)(C)C)C2)cc1
InChIInChI=1S/C34H49N3O3S/c1-33(2,3)29-24-36(31(26-11-9-8-10-12-26)27-13-15-28(41-7)16-14-27)21-22-37(29)30(38)23-25-17-19-35(20-18-25)32(39)40-34(4,5)6/h8-16,25,29,31H,17-24H2,1-7H3/t29-,31?/m1/s1
InChIKeyLELKJBBIESPWFE-FDOABKJOSA-N
XLogP7.09
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.85
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058801
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
CID 152846379
CID 152846379
tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 58591083
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71058768
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 159326700) is tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CSc1ccc(C(c2ccccc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](C(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is LELKJBBIESPWFE-FDOABKJOSA-N. The full InChI is InChI=1S/C34H49N3O3S/c1-33(2,3)29-24-36(31(26-11-9-8-10-12-26)27-13-15-28(41-7)16-14-27)21-22-37(29)30(38)23-25-17-19-35(20-18-25)32(39)40-34(4,5)6/h8-16,25,29,31H,17-24H2,1-7H3/t29-,31?/m1/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 579.85 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 159326700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).