tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate

C26H33Cl2N5O7 — CID 155229817

IUPACtert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)OCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H33Cl2N5O7/c1-15(2)39-25(37)38-14-33-13-19(30-22(34)20-17(27)7-6-8-18(20)28)21(31-33)23(35)29-16-9-11-32(12-10-16)24(36)40-26(3,4)5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyQKWBZYUKECHMBU-UHFFFAOYSA-N
MW598.48 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 155229817) has the molecular formula C26H33Cl2N5O7 and a molecular weight of 598.48 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID155229817
Molecular FormulaC26H33Cl2N5O7
Molecular Weight598.48 g/mol
Exact Mass597.18
IUPAC Nametert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)OCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H33Cl2N5O7/c1-15(2)39-25(37)38-14-33-13-19(30-22(34)20-17(27)7-6-8-18(20)28)21(31-33)23(35)29-16-9-11-32(12-10-16)24(36)40-26(3,4)5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyQKWBZYUKECHMBU-UHFFFAOYSA-N
XLogP5.09
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate (CID 155229817) is tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)OC(=O)OCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is QKWBZYUKECHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N5O7/c1-15(2)39-25(37)38-14-33-13-19(30-22(34)20-17(27)7-6-8-18(20)28)21(31-33)23(35)29-16-9-11-32(12-10-16)24(36)40-26(3,4)5/h6-8,13,15-16H,9-12,14H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 598.48 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155229817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).