azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H31N5O6S2 — CID 90404873

IUPACazane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1csc(C(Cc2ccc(OS(N)(=O)=O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)n1.N
InChIInChI=1S/C24H28N4O6S2.H3N/c1-3-18-15-35-23(26-18)21(14-17-9-11-19(12-10-17)34-36(25,31)32)27-22(29)20(28-24(30)33-2)13-16-7-5-4-6-8-16;/h4-12,15,20-21H,3,13-14H2,1-2H3,(H,27,29)(H,28,30)(H2,25,31,32);1H3
InChIKeySWEVAVUDWZCQRV-UHFFFAOYSA-N
MW549.68 g/mol
LogP2.82
Rot. Bonds11

About azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90404873) has the molecular formula C24H31N5O6S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameazane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90404873
Molecular FormulaC24H31N5O6S2
Molecular Weight549.68 g/mol
Exact Mass549.17
IUPAC Nameazane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1csc(C(Cc2ccc(OS(N)(=O)=O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)n1.N
InChIInChI=1S/C24H28N4O6S2.H3N/c1-3-18-15-35-23(26-18)21(14-17-9-11-19(12-10-17)34-36(25,31)32)27-22(29)20(28-24(30)33-2)13-16-7-5-4-6-8-16;/h4-12,15,20-21H,3,13-14H2,1-2H3,(H,27,29)(H,28,30)(H2,25,31,32);1H3
InChIKeySWEVAVUDWZCQRV-UHFFFAOYSA-N
XLogP2.82
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
CID 174635222
ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
CID 66695079
amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate
CID 174692267
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160
2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
CID 134174056
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 164540451
azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 175855369
amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate
CID 174692241

Frequently Asked Questions

What is the IUPAC name of azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90404873) is azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCc1csc(C(Cc2ccc(OS(N)(=O)=O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)OC)n1.N.
What is the InChIKey of azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is SWEVAVUDWZCQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S2.H3N/c1-3-18-15-35-23(26-18)21(14-17-9-11-19(12-10-17)34-36(25,31)32)27-22(29)20(28-24(30)33-2)13-16-7-5-4-6-8-16;/h4-12,15,20-21H,3,13-14H2,1-2H3,(H,27,29)(H,28,30)(H2,25,31,32);1H3.
What are the key properties of azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 549.68 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90404873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).