ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate

C34H44N2O4S — CID 90666312

IUPACethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)CC(C)Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C34H44N2O4S/c1-4-39-34(38)25(3)19-24(2)20-29-23-41-33(35-29)31(36-32(37)28-13-9-6-10-14-28)21-26-15-17-30(18-16-26)40-22-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,23-25,28,31H,4,6,9-10,13-14,19-22H2,1-3H3,(H,36,37)/t24?,25?,31-/m0/s1
InChIKeyFSDGTVCVWZTLDX-DKVSQIIISA-N
MW576.80 g/mol
LogP7.47
Rot. Bonds14

About ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate

ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate (PubChem CID 90666312) has the molecular formula C34H44N2O4S and a molecular weight of 576.80 g/mol. Its IUPAC name is ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate
PubChem CID90666312
Molecular FormulaC34H44N2O4S
Molecular Weight576.80 g/mol
Exact Mass576.30
IUPAC Nameethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)CC(C)Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C34H44N2O4S/c1-4-39-34(38)25(3)19-24(2)20-29-23-41-33(35-29)31(36-32(37)28-13-9-6-10-14-28)21-26-15-17-30(18-16-26)40-22-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,23-25,28,31H,4,6,9-10,13-14,19-22H2,1-3H3,(H,36,37)/t24?,25?,31-/m0/s1
InChIKeyFSDGTVCVWZTLDX-DKVSQIIISA-N
XLogP7.47
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate?
The IUPAC name of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate (CID 90666312) is ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate?
The canonical SMILES for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate is CCOC(=O)C(C)CC(C)Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1.
What is the InChIKey of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate?
The InChIKey is FSDGTVCVWZTLDX-DKVSQIIISA-N. The full InChI is InChI=1S/C34H44N2O4S/c1-4-39-34(38)25(3)19-24(2)20-29-23-41-33(35-29)31(36-32(37)28-13-9-6-10-14-28)21-26-15-17-30(18-16-26)40-22-27-11-7-5-8-12-27/h5,7-8,11-12,15-18,23-25,28,31H,4,6,9-10,13-14,19-22H2,1-3H3,(H,36,37)/t24?,25?,31-/m0/s1.
What are the key properties of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate?
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate has a molecular weight of 576.80 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpentanoate is sourced from PubChem (CID 90666312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).