tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate

C38H44ClN5O10 — CID 163228386

IUPACtert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate
SMILESCOc1ccc(Cn2nc(NC(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)Nc2ccc(OCCOC(=O)OC(C)(C)C)cc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H44ClN5O10/c1-37(2,3)53-35(47)41-29-20-26(51-17-18-52-36(48)54-38(4,5)6)14-15-28(29)40-34(46)30-21-32(42-33(45)24-11-16-31(50-8)27(39)19-24)43-44(30)22-23-9-12-25(49-7)13-10-23/h9-16,19-21H,17-18,22H2,1-8H3,(H,40,46)(H,41,47)(H,42,43,45)
InChIKeyJLFLDWZBMASGDT-UHFFFAOYSA-N
MW766.25 g/mol
LogP7.78
Rot. Bonds13

About tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate

tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate (PubChem CID 163228386) has the molecular formula C38H44ClN5O10 and a molecular weight of 766.25 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate
PubChem CID163228386
Molecular FormulaC38H44ClN5O10
Molecular Weight766.25 g/mol
Exact Mass765.28
IUPAC Nametert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate
SMILESCOc1ccc(Cn2nc(NC(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)Nc2ccc(OCCOC(=O)OC(C)(C)C)cc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H44ClN5O10/c1-37(2,3)53-35(47)41-29-20-26(51-17-18-52-36(48)54-38(4,5)6)14-15-28(29)40-34(46)30-21-32(42-33(45)24-11-16-31(50-8)27(39)19-24)43-44(30)22-23-9-12-25(49-7)13-10-23/h9-16,19-21H,17-18,22H2,1-8H3,(H,40,46)(H,41,47)(H,42,43,45)
InChIKeyJLFLDWZBMASGDT-UHFFFAOYSA-N
XLogP7.78
TPSA177.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.25
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate with MolForge

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Related Compounds

3-[[3-[[3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 25241935
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19393000
tert-butyl N-[4-[(2-butoxy-5-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 35363555
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
5-[(4-chlorophenyl)methylamino]-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 109234136
3-chloro-4-methoxy-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100563948
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
CID 67390289
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19283982
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate?
The IUPAC name of tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate (CID 163228386) is tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate.
What is the SMILES notation for tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate?
The canonical SMILES for tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate is COc1ccc(Cn2nc(NC(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)Nc2ccc(OCCOC(=O)OC(C)(C)C)cc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate?
The InChIKey is JLFLDWZBMASGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN5O10/c1-37(2,3)53-35(47)41-29-20-26(51-17-18-52-36(48)54-38(4,5)6)14-15-28(29)40-34(46)30-21-32(42-33(45)24-11-16-31(50-8)27(39)19-24)43-44(30)22-23-9-12-25(49-7)13-10-23/h9-16,19-21H,17-18,22H2,1-8H3,(H,40,46)(H,41,47)(H,42,43,45).
What are the key properties of tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate?
tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate has a molecular weight of 766.25 g/mol, XLogP of 7.78, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-[(3-chloro-4-methoxybenzoyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethyl carbonate is sourced from PubChem (CID 163228386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).