ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate

C28H42ClN5O3S — CID 170360958

About ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate

ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate (PubChem CID 170360958) has the molecular formula C28H42ClN5O3S and a molecular weight of 564.20 g/mol. Its IUPAC name is ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate
• PubChem CID: 170360958
• Molecular Formula: C28H42ClN5O3S
• Molecular Weight: 564.20 g/mol
• Exact Mass: 563.27
• IUPAC Name: ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate
• SMILES: CCOC(=O)CN(N)CC(N)[C@H]1CN(C2CCC(c3nc(C)c(C)s3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
• InChI: InChI=1S/C28H42ClN5O3S/c1-4-36-27(35)16-33(31)14-25(30)26-15-34(24(17-37-26)13-20-5-9-22(29)10-6-20)23-11-7-21(8-12-23)28-32-18(2)19(3)38-28/h5-6,9-10,21,23-26H,4,7-8,11-17,30-31H2,1-3H3/t21?,23?,24-,25?,26+/m0/s1
• InChIKey: CISBAEQHKJJOEC-IOMYTNPNSA-N
• XLogP: 3.82
• TPSA: 106.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.20
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate?

The IUPAC name of ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate (CID 170360958) is ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate.

What is the SMILES notation for ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate?

The canonical SMILES for ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate is CCOC(=O)CN(N)CC(N)[C@H]1CN(C2CCC(c3nc(C)c(C)s3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.

What is the InChIKey of ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate?

The InChIKey is CISBAEQHKJJOEC-IOMYTNPNSA-N. The full InChI is InChI=1S/C28H42ClN5O3S/c1-4-36-27(35)16-33(31)14-25(30)26-15-34(24(17-37-26)13-20-5-9-22(29)10-6-20)23-11-7-21(8-12-23)28-32-18(2)19(3)38-28/h5-6,9-10,21,23-26H,4,7-8,11-17,30-31H2,1-3H3/t21?,23?,24-,25?,26+/m0/s1.

What are the key properties of ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate?

ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate has a molecular weight of 564.20 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[amino-[2-amino-2-[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethyl]amino]acetate is sourced from PubChem (CID 170360958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).