tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate

C35H49BrFN5O9Si — CID 15545204

IUPACtert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESC=CCOc1c(Br)cc([C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(F)c([N+](=O)[O-])c2)NC(=O)OC(C)(C)C)C(=O)NC)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H49BrFN5O9Si/c1-12-15-49-29-23(36)18-22(19-27(29)51-52(10,11)35(6,7)8)28(32(45)38-9)41-30(43)20(2)39-31(44)25(40-33(46)50-34(3,4)5)16-21-13-14-24(37)26(17-21)42(47)48/h12-14,17-20,25,28H,1,15-16H2,2-11H3,(H,38,45)(H,39,44)(H,40,46)(H,41,43)/t20-,25+,28+/m0/s1
InChIKeyJIUWOVJWKODBNF-CHDKBHGASA-N
MW810.79 g/mol
LogP5.99
Rot. Bonds15

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 15545204) has the molecular formula C35H49BrFN5O9Si and a molecular weight of 810.79 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID15545204
Molecular FormulaC35H49BrFN5O9Si
Molecular Weight810.79 g/mol
Exact Mass809.25
IUPAC Nametert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESC=CCOc1c(Br)cc([C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(F)c([N+](=O)[O-])c2)NC(=O)OC(C)(C)C)C(=O)NC)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H49BrFN5O9Si/c1-12-15-49-29-23(36)18-22(19-27(29)51-52(10,11)35(6,7)8)28(32(45)38-9)41-30(43)20(2)39-31(44)25(40-33(46)50-34(3,4)5)16-21-13-14-24(37)26(17-21)42(47)48/h12-14,17-20,25,28H,1,15-16H2,2-11H3,(H,38,45)(H,39,44)(H,40,46)(H,41,43)/t20-,25+,28+/m0/s1
InChIKeyJIUWOVJWKODBNF-CHDKBHGASA-N
XLogP5.99
TPSA187.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.79
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-3-(4-fluoro-3-nitrophenyl)-1-[[(2S)-1-[[(1R)-1-(3-hydroxyphenyl)-2-methoxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10674174
methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11260938
methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10815418
tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 11115781
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluoro-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10623752
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
(2S)-2-[[(2S)-3-(4-fluoro-3-nitrophenyl)-2-(2-trimethylsilylethoxycarbonylamino)propanoyl]amino]-2-[3-methoxy-5-[3-methoxy-5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]phenoxy]phenyl]acetic acid
CID 101072670
methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate
CID 10843024
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71624032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 15545204) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate is C=CCOc1c(Br)cc([C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(F)c([N+](=O)[O-])c2)NC(=O)OC(C)(C)C)C(=O)NC)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JIUWOVJWKODBNF-CHDKBHGASA-N. The full InChI is InChI=1S/C35H49BrFN5O9Si/c1-12-15-49-29-23(36)18-22(19-27(29)51-52(10,11)35(6,7)8)28(32(45)38-9)41-30(43)20(2)39-31(44)25(40-33(46)50-34(3,4)5)16-21-13-14-24(37)26(17-21)42(47)48/h12-14,17-20,25,28H,1,15-16H2,2-11H3,(H,38,45)(H,39,44)(H,40,46)(H,41,43)/t20-,25+,28+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 810.79 g/mol, XLogP of 5.99, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15545204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).