methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H29N3O3S — CID 164539510

IUPACmethyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1nc(C(Cc2ccc(C)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1
InChIInChI=1S/C25H29N3O3S/c1-4-23-26-22(16-32-23)20(14-19-12-10-17(2)11-13-19)27-24(29)21(28-25(30)31-3)15-18-8-6-5-7-9-18/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,27,29)(H,28,30)/t20?,21-/m0/s1
InChIKeyQZWBDNMZIFFPCL-LBAQZLPGSA-N
MW451.59 g/mol
LogP4.38
Rot. Bonds9

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

methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 164539510) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID164539510
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Namemethyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1nc(C(Cc2ccc(C)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1
InChIInChI=1S/C25H29N3O3S/c1-4-23-26-22(16-32-23)20(14-19-12-10-17(2)11-13-19)27-24(29)21(28-25(30)31-3)15-18-8-6-5-7-9-18/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,27,29)(H,28,30)/t20?,21-/m0/s1
InChIKeyQZWBDNMZIFFPCL-LBAQZLPGSA-N
XLogP4.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 175855369
methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide
CID 162082672
4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole
CID 134173671
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 57497741
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
2-(tert-butylsulfonylmethyl)-4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134173914
methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
CID 66695030
[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid
CID 24857293
4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-phenyl-1,3-thiazole
CID 134173739
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 24815682
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695017
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 methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 164539510) is methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCc1nc(C(Cc2ccc(C)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1.
What is the InChIKey of methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QZWBDNMZIFFPCL-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-4-23-26-22(16-32-23)20(14-19-12-10-17(2)11-13-19)27-24(29)21(28-25(30)31-3)15-18-8-6-5-7-9-18/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,27,29)(H,28,30)/t20?,21-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 451.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-methylphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 164539510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).