methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate

C27H26N4O5S2 — CID 163570960

About methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate

methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate (PubChem CID 163570960) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
• PubChem CID: 163570960
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
• SMILES: COC(=O)CNC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C27H26N4O5S2/c1-36-25(32)16-28-22(15-18-6-3-2-4-7-18)26(33)29-21(14-19-9-11-20(12-10-19)31(34)35)23-17-38-27(30-23)24-8-5-13-37-24/h2-13,17,21-22,28H,14-16H2,1H3,(H,29,33)/t21-,22?/m0/s1
• InChIKey: FZHNZFMASNSSFV-HMTLIYDFSA-N
• XLogP: 4.55
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate (CID 163570960) is methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate is COC(=O)CNC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.

What is the InChIKey of methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?

The InChIKey is FZHNZFMASNSSFV-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-36-25(32)16-28-22(15-18-6-3-2-4-7-18)26(33)29-21(14-19-9-11-20(12-10-19)31(34)35)23-17-38-27(30-23)24-8-5-13-37-24/h2-13,17,21-22,28H,14-16H2,1H3,(H,29,33)/t21-,22?/m0/s1.

What are the key properties of methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate?

methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate has a molecular weight of 550.66 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 163570960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).