[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate

C24H21N5O5S2 — CID 175528630

About [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate

[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate (PubChem CID 175528630) has the molecular formula C24H21N5O5S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate
• PubChem CID: 175528630
• Molecular Formula: C24H21N5O5S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.10
• IUPAC Name: [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate
• SMILES: NC(=O)O[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C24H21N5O5S2/c25-24(31)34-20(13-16-7-9-26-10-8-16)22(30)27-18(12-15-3-5-17(6-4-15)29(32)33)19-14-36-23(28-19)21-2-1-11-35-21/h1-11,14,18,20H,12-13H2,(H2,25,31)(H,27,30)/t18-,20-/m0/s1
• InChIKey: YLRVPOGXAHNFDH-ICSRJNTNSA-N
• XLogP: 4.28
• TPSA: 150.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.28
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 [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate?

The IUPAC name of [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate (CID 175528630) is [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate.

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

The canonical SMILES for [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate is NC(=O)O[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.

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

The InChIKey is YLRVPOGXAHNFDH-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H21N5O5S2/c25-24(31)34-20(13-16-7-9-26-10-8-16)22(30)27-18(12-15-3-5-17(6-4-15)29(32)33)19-14-36-23(28-19)21-2-1-11-35-21/h1-11,14,18,20H,12-13H2,(H2,25,31)(H,27,30)/t18-,20-/m0/s1.

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

[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate has a molecular weight of 523.60 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl] carbamate is sourced from PubChem (CID 175528630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).