tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

C30H52N6O5 — CID 176578963

IUPACtert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C=O)CC3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C30H52N6O5/c1-30(2,3)41-29(40)31-27(25-7-5-4-6-8-25)28(39)36-11-9-24(10-12-36)21-32-13-15-33(16-14-32)22-26(38)35-19-17-34(23-37)18-20-35/h23-25,27H,4-22H2,1-3H3,(H,31,40)
InChIKeyCSOJMJJBOOFOHH-UHFFFAOYSA-N
MW576.78 g/mol
LogP1.62
Rot. Bonds8

About tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176578963) has the molecular formula C30H52N6O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID176578963
Molecular FormulaC30H52N6O5
Molecular Weight576.78 g/mol
Exact Mass576.40
IUPAC Nametert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C=O)CC3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C30H52N6O5/c1-30(2,3)41-29(40)31-27(25-7-5-4-6-8-25)28(39)36-11-9-24(10-12-36)21-32-13-15-33(16-14-32)22-26(38)35-19-17-34(23-37)18-20-35/h23-25,27H,4-22H2,1-3H3,(H,31,40)
InChIKeyCSOJMJJBOOFOHH-UHFFFAOYSA-N
XLogP1.62
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

{2-Methyl-1-[(R)-3-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-2-aza-bicyclo[2.2.2]octane-2-carbonyl]-propyl}-carbamic acid tert-butyl ester
CID 73347230
tert-butyl N-[1-[[4-[[3-[4-[3-(cyclohexylmethylamino)propyl]piperazin-1-yl]propylamino]methyl]cyclohexyl]methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 44287032
tert-butyl N-[(2S)-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-oxo-2-piperazin-1-ylethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 155595777
tert-butyl N-[(2S)-1-[(1S,3S,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
CID 168181251
tert-butyl (1S,3S,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 168183308
tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
CID 175856021
tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 175856047
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]-2-azabicyclo[2.2.2]octan-2-yl]butan-2-yl]carbamate
CID 10696905
tert-butyl N-(3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl)carbamate
CID 19423304
tert-butyl N-[(2R)-3-(1-methylpiperidin-4-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 21060563
tert-butyl N-[(2R)-3-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 21060569
1-(N-Boc-beta-cyclohexyl-D-alanyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 21060570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 176578963) is tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C=O)CC3)CC2)CC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CSOJMJJBOOFOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N6O5/c1-30(2,3)41-29(40)31-27(25-7-5-4-6-8-25)28(39)36-11-9-24(10-12-36)21-32-13-15-33(16-14-32)22-26(38)35-19-17-34(23-37)18-20-35/h23-25,27H,4-22H2,1-3H3,(H,31,40).
What are the key properties of tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 576.78 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176578963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).