(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide

C24H35N5O4S — CID 91015129

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide (PubChem CID 91015129) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
• PubChem CID: 91015129
• Molecular Formula: C24H35N5O4S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.24
• IUPAC Name: (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
• SMILES: CCC[C@@H]([C@@H](CCCc1ccccn1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
• InChI: InChI=1S/C24H35N5O4S/c1-5-9-19(29(33)16-30)18(12-8-11-17-10-6-7-13-25-17)21(31)27-20(24(2,3)4)22(32)28-23-26-14-15-34-23/h6-7,10,13-16,18-20,33H,5,8-9,11-12H2,1-4H3,(H,27,31)(H,26,28,32)/t18-,19+,20-/m1/s1
• InChIKey: DLTSWIOOWRGXSW-HSALFYBXSA-N
• XLogP: 3.66
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide?

The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide (CID 91015129) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide.

What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide?

The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide is CCC[C@@H]([C@@H](CCCc1ccccn1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O.

What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide?

The InChIKey is DLTSWIOOWRGXSW-HSALFYBXSA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-5-9-19(29(33)16-30)18(12-8-11-17-10-6-7-13-25-17)21(31)27-20(24(2,3)4)22(32)28-23-26-14-15-34-23/h6-7,10,13-16,18-20,33H,5,8-9,11-12H2,1-4H3,(H,27,31)(H,26,28,32)/t18-,19+,20-/m1/s1.

What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide?

(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide has a molecular weight of 489.64 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide is sourced from PubChem (CID 91015129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).