tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate

C26H44ClN5O7 — CID 177101856

IUPACtert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CN(CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)CCl)CC1
InChIInChI=1S/C26H44ClN5O7/c1-25(2,3)38-23(36)30-11-7-18(8-12-30)28-20(33)16-32(22(35)15-27)17-21(34)29-19-9-13-31(14-10-19)24(37)39-26(4,5)6/h18-19H,7-17H2,1-6H3,(H,28,33)(H,29,34)
InChIKeyGQVJNHAGMHEBLF-UHFFFAOYSA-N
MW574.12 g/mol
LogP2.09
Rot. Bonds7

About tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 177101856) has the molecular formula C26H44ClN5O7 and a molecular weight of 574.12 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
PubChem CID177101856
Molecular FormulaC26H44ClN5O7
Molecular Weight574.12 g/mol
Exact Mass573.29
IUPAC Nametert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CN(CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)CCl)CC1
InChIInChI=1S/C26H44ClN5O7/c1-25(2,3)38-23(36)30-11-7-18(8-12-30)28-20(33)16-32(22(35)15-27)17-21(34)29-19-9-13-31(14-10-19)24(37)39-26(4,5)6/h18-19H,7-17H2,1-6H3,(H,28,33)(H,29,34)
InChIKeyGQVJNHAGMHEBLF-UHFFFAOYSA-N
XLogP2.09
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[1-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 75423530
tert-butyl 4-(2,3-dioxopiperazino)tetrahydro-1(2H)-pyridinecarboxylate
CID 18971578
Tert-butyl 4-(2,5-dioxopiperazin-1-yl)piperidine-1-carboxylate
CID 18971587
Tert-butyl 3-(2-chloroacetamido)piperidine-1-carboxylate
CID 56773443
Tert-butyl {1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl}carbamate
CID 57442344
Tert-butyl 4-{2-[ethyl(piperidin-4-yl)amino]-2-oxoethyl}piperazine-1-carboxylate
CID 59780687
(R)-3-(2-Chloro-acetylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 66564633
(S)-3-(2-Chloro-acetylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 66564634
Tert-butyl 4-[2-[methyl(piperidin-4-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 69236192
Tert-butyl 4-[2-[2-methylpropyl(piperidin-4-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 69239564
tert-butyl N-[2-[2-ethyl-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 69835004
tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)-2-propylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 69835286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate (CID 177101856) is tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)CN(CC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)CCl)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is GQVJNHAGMHEBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44ClN5O7/c1-25(2,3)38-23(36)30-11-7-18(8-12-30)28-20(33)16-32(22(35)15-27)17-21(34)29-19-9-13-31(14-10-19)24(37)39-26(4,5)6/h18-19H,7-17H2,1-6H3,(H,28,33)(H,29,34).
What are the key properties of tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 574.12 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177101856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).