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

C40H49N5O5 — CID 157122657

IUPACtert-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
SMILESCc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(=O)OC(C)(C)C)cc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C40H49N5O5/c1-26-20-34(45(44-26)33-13-9-11-29(22-33)25-42-37(47)49-39(2,3)4)35(46)23-28-10-8-12-31(21-28)36(41-24-27-14-15-27)30-16-18-32(19-17-30)43-38(48)50-40(5,6)7/h8-13,16-22,27,36,41H,14-15,23-25H2,1-7H3,(H,42,47)(H,43,48)
InChIKeyNDSGIVHZVJJYPW-UHFFFAOYSA-N
MW679.86 g/mol
LogP8.07
Rot. Bonds12

About 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

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 (PubChem CID 157122657) has the molecular formula C40H49N5O5 and a molecular weight of 679.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157122657
Molecular FormulaC40H49N5O5
Molecular Weight679.86 g/mol
Exact Mass679.37
IUPAC Nametert-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
SMILESCc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(=O)OC(C)(C)C)cc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C40H49N5O5/c1-26-20-34(45(44-26)33-13-9-11-29(22-33)25-42-37(47)49-39(2,3)4)35(46)23-28-10-8-12-31(21-28)36(41-24-27-14-15-27)30-16-18-32(19-17-30)43-38(48)50-40(5,6)7/h8-13,16-22,27,36,41H,14-15,23-25H2,1-7H3,(H,42,47)(H,43,48)
InChIKeyNDSGIVHZVJJYPW-UHFFFAOYSA-N
XLogP8.07
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
CID 158093095
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
2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157465490
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
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
[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
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone
CID 159442038
tert-butyl N-[[3-[5-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
CID 159012323
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride
CID 157241266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(NC(=O)OC(C)(C)C)cc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of 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?
The InChIKey is NDSGIVHZVJJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O5/c1-26-20-34(45(44-26)33-13-9-11-29(22-33)25-42-37(47)49-39(2,3)4)35(46)23-28-10-8-12-31(21-28)36(41-24-27-14-15-27)30-16-18-32(19-17-30)43-38(48)50-40(5,6)7/h8-13,16-22,27,36,41H,14-15,23-25H2,1-7H3,(H,42,47)(H,43,48).
What are the key properties of 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?
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 has a molecular weight of 679.86 g/mol, XLogP of 8.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157122657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).