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

C25H28N4O5S — CID 144710287

IUPACethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(CC)cs1
InChIInChI=1S/C25H28N4O5S/c1-3-19-16-35-24(26-19)22(15-18-10-12-20(13-11-18)29(32)33)27-23(30)21(28-25(31)34-4-2)14-17-8-6-5-7-9-17/h5-13,16,21-22H,3-4,14-15H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
InChIKeyPKXHWMUYQORCNM-VXKWHMMOSA-N
MW496.59 g/mol
LogP4.37
Rot. Bonds11

About 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

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 (PubChem CID 144710287) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID144710287
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Nameethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(CC)cs1
InChIInChI=1S/C25H28N4O5S/c1-3-19-16-35-24(26-19)22(15-18-10-12-20(13-11-18)29(32)33)27-23(30)21(28-25(31)34-4-2)14-17-8-6-5-7-9-17/h5-13,16,21-22H,3-4,14-15H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
InChIKeyPKXHWMUYQORCNM-VXKWHMMOSA-N
XLogP4.37
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
CID 59464668
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
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
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
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
benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 44724372
tert-butyl N-[1-[[2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 76653712
[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
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
2-[(1S)-1-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-4-ethyl-1,3-thiazole
CID 134174056
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(CC)cs1.
What is the InChIKey of 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?
The InChIKey is PKXHWMUYQORCNM-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-19-16-35-24(26-19)22(15-18-10-12-20(13-11-18)29(32)33)27-23(30)21(28-25(31)34-4-2)14-17-8-6-5-7-9-17/h5-13,16,21-22H,3-4,14-15H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.59 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144710287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).