benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate

C27H30F3N5O5 — CID 91395916

IUPACbenzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(N(C(=O)OCc2ccccc2)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C27H30F3N5O5/c1-17(32-24(37)40-26(2,3)4)23(36)31-15-19-11-8-12-20(13-19)35(22-14-21(33-34-22)27(28,29)30)25(38)39-16-18-9-6-5-7-10-18/h5-14,17H,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,33,34)/t17-/m0/s1
InChIKeyKKZIHHWOTGKPRW-KRWDZBQOSA-N
MW561.56 g/mol
LogP5.43
Rot. Bonds8

About benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate

benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate (PubChem CID 91395916) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
PubChem CID91395916
Molecular FormulaC27H30F3N5O5
Molecular Weight561.56 g/mol
Exact Mass561.22
IUPAC Namebenzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(N(C(=O)OCc2ccccc2)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C27H30F3N5O5/c1-17(32-24(37)40-26(2,3)4)23(36)31-15-19-11-8-12-20(13-19)35(22-14-21(33-34-22)27(28,29)30)25(38)39-16-18-9-6-5-7-10-18/h5-14,17H,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,33,34)/t17-/m0/s1
InChIKeyKKZIHHWOTGKPRW-KRWDZBQOSA-N
XLogP5.43
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
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CID 69455919
benzyl N-[1-[3-[[[(2S)-2-aminopropyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581372
benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581488
tert-butyl (S)-1-(3-(5-(3-phenylureido)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzylamino)-1-oxopropan-2-ylcarbamate
CID 86611420
tert-butyl N-[1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
CID 90848277
[1-(3,5-difluorophenyl)-2-oxo-2-[[1-oxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]propan-2-yl]amino]ethyl] acetate
CID 91385875
benzyl N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
CID 91570781
benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
CID 142540713
benzyl N-cyclohexyl-N-[5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-3-yl]carbamate
CID 175007831
benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 25148593
benzyl N-[(2S)-1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 39002862

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate (CID 91395916) is benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(N(C(=O)OCc2ccccc2)c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
The InChIKey is KKZIHHWOTGKPRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-17(32-24(37)40-26(2,3)4)23(36)31-15-19-11-8-12-20(13-19)35(22-14-21(33-34-22)27(28,29)30)25(38)39-16-18-9-6-5-7-10-18/h5-14,17H,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,33,34)/t17-/m0/s1.
What are the key properties of benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate?
benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate has a molecular weight of 561.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate is sourced from PubChem (CID 91395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).