tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate

C40H47ClN6O4 — CID 155114422

IUPACtert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate
SMILESCCCOCn1nc(C)c(-c2ccc(C(Cc3cc(-c4cccc(CNC(=O)OC(C)(C)C)c4)ccc3Cl)NC(=O)c3ccnn3C)cc2)c1C
InChIInChI=1S/C40H47ClN6O4/c1-8-20-50-25-47-27(3)37(26(2)45-47)30-14-12-29(13-15-30)35(44-38(48)36-18-19-43-46(36)7)23-33-22-32(16-17-34(33)41)31-11-9-10-28(21-31)24-42-39(49)51-40(4,5)6/h9-19,21-22,35H,8,20,23-25H2,1-7H3,(H,42,49)(H,44,48)
InChIKeyMWAPSFGRCFFFFP-UHFFFAOYSA-N
MW711.31 g/mol
LogP8.34
Rot. Bonds13

About tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate (PubChem CID 155114422) has the molecular formula C40H47ClN6O4 and a molecular weight of 711.31 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate
PubChem CID155114422
Molecular FormulaC40H47ClN6O4
Molecular Weight711.31 g/mol
Exact Mass710.33
IUPAC Nametert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate
SMILESCCCOCn1nc(C)c(-c2ccc(C(Cc3cc(-c4cccc(CNC(=O)OC(C)(C)C)c4)ccc3Cl)NC(=O)c3ccnn3C)cc2)c1C
InChIInChI=1S/C40H47ClN6O4/c1-8-20-50-25-47-27(3)37(26(2)45-47)30-14-12-29(13-15-30)35(44-38(48)36-18-19-43-46(36)7)23-33-22-32(16-17-34(33)41)31-11-9-10-28(21-31)24-42-39(49)51-40(4,5)6/h9-19,21-22,35H,8,20,23-25H2,1-7H3,(H,42,49)(H,44,48)
InChIKeyMWAPSFGRCFFFFP-UHFFFAOYSA-N
XLogP8.34
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.31
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate (CID 155114422) is tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate is CCCOCn1nc(C)c(-c2ccc(C(Cc3cc(-c4cccc(CNC(=O)OC(C)(C)C)c4)ccc3Cl)NC(=O)c3ccnn3C)cc2)c1C.
What is the InChIKey of tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is MWAPSFGRCFFFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN6O4/c1-8-20-50-25-47-27(3)37(26(2)45-47)30-14-12-29(13-15-30)35(44-38(48)36-18-19-43-46(36)7)23-33-22-32(16-17-34(33)41)31-11-9-10-28(21-31)24-42-39(49)51-40(4,5)6/h9-19,21-22,35H,8,20,23-25H2,1-7H3,(H,42,49)(H,44,48).
What are the key properties of tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 711.31 g/mol, XLogP of 8.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-chloro-3-[2-[4-[3,5-dimethyl-1-(propoxymethyl)pyrazol-4-yl]phenyl]-2-[(2-methylpyrazole-3-carbonyl)amino]ethyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 155114422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).