tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol

C42H54F3N5O3S — CID 144916607

IUPACtert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
SMILESC=C(/C=C(\Nc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)Nc1cccc(C(N)(CCC2CC2)c2ccc(C3CN3)cc2)c1)C(F)(F)F.CC(C)(C)S
InChIInChI=1S/C38H44F3N5O3.C4H10S/c1-24(38(39,40)41)19-32(45-30-9-5-7-26(20-30)22-44-35(48)49-36(2,3)4)34(47)46-31-10-6-8-29(21-31)37(42,18-17-25-11-12-25)28-15-13-27(14-16-28)33-23-43-33;1-4(2,3)5/h5-10,13-16,19-21,25,33,43,45H,1,11-12,17-18,22-23,42H2,2-4H3,(H,44,48)(H,46,47);5H,1-3H3/b32-19-;
InChIKeySNSODPABCRZDJE-GVNOSQFVSA-N
MW765.99 g/mol
LogP9.52
Rot. Bonds13

About tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol

tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol (PubChem CID 144916607) has the molecular formula C42H54F3N5O3S and a molecular weight of 765.99 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
PubChem CID144916607
Molecular FormulaC42H54F3N5O3S
Molecular Weight765.99 g/mol
Exact Mass765.39
IUPAC Nametert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
SMILESC=C(/C=C(\Nc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)Nc1cccc(C(N)(CCC2CC2)c2ccc(C3CN3)cc2)c1)C(F)(F)F.CC(C)(C)S
InChIInChI=1S/C38H44F3N5O3.C4H10S/c1-24(38(39,40)41)19-32(45-30-9-5-7-26(20-30)22-44-35(48)49-36(2,3)4)34(47)46-31-10-6-8-29(21-31)37(42,18-17-25-11-12-25)28-15-13-27(14-16-28)33-23-43-33;1-4(2,3)5/h5-10,13-16,19-21,25,33,43,45H,1,11-12,17-18,22-23,42H2,2-4H3,(H,44,48)(H,46,47);5H,1-3H3/b32-19-;
InChIKeySNSODPABCRZDJE-GVNOSQFVSA-N
XLogP9.52
TPSA127.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.99
LogP ≤ 59.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol with MolForge

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Related Compounds

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916320
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916638
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633
tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate
CID 56634004
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565
tert-butyl N-[[3-(piperidin-3-ylamino)phenyl]methyl]carbamate
CID 107244669
tert-butyl N-[[3-[(3-methoxy-3-methylbutyl)amino]phenyl]methyl]carbamate
CID 107244699
tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
CID 107244664
tert-butyl N-[[3-(dicyclopropylmethylamino)phenyl]methyl]carbamate
CID 103936435
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol?
The IUPAC name of tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol (CID 144916607) is tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol.
What is the SMILES notation for tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol?
The canonical SMILES for tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol is C=C(/C=C(\Nc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)Nc1cccc(C(N)(CCC2CC2)c2ccc(C3CN3)cc2)c1)C(F)(F)F.CC(C)(C)S.
What is the InChIKey of tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol?
The InChIKey is SNSODPABCRZDJE-GVNOSQFVSA-N. The full InChI is InChI=1S/C38H44F3N5O3.C4H10S/c1-24(38(39,40)41)19-32(45-30-9-5-7-26(20-30)22-44-35(48)49-36(2,3)4)34(47)46-31-10-6-8-29(21-31)37(42,18-17-25-11-12-25)28-15-13-27(14-16-28)33-23-43-33;1-4(2,3)5/h5-10,13-16,19-21,25,33,43,45H,1,11-12,17-18,22-23,42H2,2-4H3,(H,44,48)(H,46,47);5H,1-3H3/b32-19-;.
What are the key properties of tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol?
tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol has a molecular weight of 765.99 g/mol, XLogP of 9.52, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol is sourced from PubChem (CID 144916607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).