methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate

C25H27N5O5S — CID 169081583

About methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate

methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate (PubChem CID 169081583) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate
• PubChem CID: 169081583
• Molecular Formula: C25H27N5O5S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.17
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(C2CC2)n1
• InChI: InChI=1S/C25H27N5O5S/c1-29(25(32)35-2)22(14-17-9-11-26-12-10-17)23(31)27-20(21-15-36-24(28-21)18-5-6-18)13-16-3-7-19(8-4-16)30(33)34/h3-4,7-12,15,18,20,22H,5-6,13-14H2,1-2H3,(H,27,31)/t20-,22-/m0/s1
• InChIKey: YZJFAKWJAAYQOR-UNMCSNQZSA-N
• XLogP: 4.03
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate (CID 169081583) is methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(C2CC2)n1.

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

The InChIKey is YZJFAKWJAAYQOR-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-29(25(32)35-2)22(14-17-9-11-26-12-10-17)23(31)27-20(21-15-36-24(28-21)18-5-6-18)13-16-3-7-19(8-4-16)30(33)34/h3-4,7-12,15,18,20,22H,5-6,13-14H2,1-2H3,(H,27,31)/t20-,22-/m0/s1.

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

methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate has a molecular weight of 509.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 169081583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).