tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

C41H45N5O4 — CID 126681625

IUPACtert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(OCc4ccccc4)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C41H45N5O4/c1-28-21-37(46(45-28)35-17-8-13-31(22-35)26-43-40(48)50-41(2,3)4)39(47)44-34-16-9-14-32(23-34)38(42-25-29-19-20-29)33-15-10-18-36(24-33)49-27-30-11-6-5-7-12-30/h5-18,21-24,29,38,42H,19-20,25-27H2,1-4H3,(H,43,48)(H,44,47)
InChIKeyWOJMCIZHZDPWHI-UHFFFAOYSA-N
MW671.84 g/mol
LogP8.13
Rot. Bonds13

About tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126681625) has the molecular formula C41H45N5O4 and a molecular weight of 671.84 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126681625
Molecular FormulaC41H45N5O4
Molecular Weight671.84 g/mol
Exact Mass671.35
IUPAC Nametert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(OCc4ccccc4)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C41H45N5O4/c1-28-21-37(46(45-28)35-17-8-13-31(22-35)26-43-40(48)50-41(2,3)4)39(47)44-34-16-9-14-32(23-34)38(42-25-29-19-20-29)33-15-10-18-36(24-33)49-27-30-11-6-5-7-12-30/h5-18,21-24,29,38,42H,19-20,25-27H2,1-4H3,(H,43,48)(H,44,47)
InChIKeyWOJMCIZHZDPWHI-UHFFFAOYSA-N
XLogP8.13
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681626
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681630
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
tert-butyl N-[[3-[5-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665656
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665532
[3-[(cyclopropylmethylamino)-[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]methanesulfinic acid
CID 135323731
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657
tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681583
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 135323374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (CID 126681625) is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(OCc4ccccc4)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is WOJMCIZHZDPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O4/c1-28-21-37(46(45-28)35-17-8-13-31(22-35)26-43-40(48)50-41(2,3)4)39(47)44-34-16-9-14-32(23-34)38(42-25-29-19-20-29)33-15-10-18-36(24-33)49-27-30-11-6-5-7-12-30/h5-18,21-24,29,38,42H,19-20,25-27H2,1-4H3,(H,43,48)(H,44,47).
What are the key properties of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 671.84 g/mol, XLogP of 8.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126681625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).