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

C24H28N4O3S — CID 66695030

IUPACmethyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
SMILESCCc1nc([C@H](Cc2ccc(N)cc2)NC(=O)C(CNC(=O)OC)c2ccccc2)cs1
InChIInChI=1S/C24H28N4O3S/c1-3-22-27-21(15-32-22)20(13-16-9-11-18(25)12-10-16)28-23(29)19(14-26-24(30)31-2)17-7-5-4-6-8-17/h4-12,15,19-20H,3,13-14,25H2,1-2H3,(H,26,30)(H,28,29)/t19?,20-/m0/s1
InChIKeyDACBHZLWTGYUDW-ANYOKISRSA-N
MW452.58 g/mol
LogP3.83
Rot. Bonds9

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

methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate (PubChem CID 66695030) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
PubChem CID66695030
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Namemethyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
SMILESCCc1nc([C@H](Cc2ccc(N)cc2)NC(=O)C(CNC(=O)OC)c2ccccc2)cs1
InChIInChI=1S/C24H28N4O3S/c1-3-22-27-21(15-32-22)20(13-16-9-11-18(25)12-10-16)28-23(29)19(14-26-24(30)31-2)17-7-5-4-6-8-17/h4-12,15,19-20H,3,13-14,25H2,1-2H3,(H,26,30)(H,28,29)/t19?,20-/m0/s1
InChIKeyDACBHZLWTGYUDW-ANYOKISRSA-N
XLogP3.83
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
The IUPAC name of methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate (CID 66695030) is methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
The canonical SMILES for methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate is CCc1nc([C@H](Cc2ccc(N)cc2)NC(=O)C(CNC(=O)OC)c2ccccc2)cs1.
What is the InChIKey of methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
The InChIKey is DACBHZLWTGYUDW-ANYOKISRSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-3-22-27-21(15-32-22)20(13-16-9-11-18(25)12-10-16)28-23(29)19(14-26-24(30)31-2)17-7-5-4-6-8-17/h4-12,15,19-20H,3,13-14,25H2,1-2H3,(H,26,30)(H,28,29)/t19?,20-/m0/s1.
What are the key properties of methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate has a molecular weight of 452.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(1S)-2-(4-aminophenyl)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino]-3-oxo-2-phenylpropyl]carbamate is sourced from PubChem (CID 66695030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).