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

C25H36N4O4S — CID 91185443

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-phenylpropyl)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-phenylpropyl)hexanamide (PubChem CID 91185443) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 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-phenylpropyl)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-phenylpropyl)hexanamide
• PubChem CID: 91185443
• Molecular Formula: C25H36N4O4S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.25
• 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-phenylpropyl)hexanamide
• SMILES: CCC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
• InChI: InChI=1S/C25H36N4O4S/c1-5-10-20(29(33)17-30)19(14-9-13-18-11-7-6-8-12-18)22(31)27-21(25(2,3)4)23(32)28-24-26-15-16-34-24/h6-8,11-12,15-17,19-21,33H,5,9-10,13-14H2,1-4H3,(H,27,31)(H,26,28,32)/t19-,20+,21-/m1/s1
• InChIKey: KNRMIFOJNPFLLV-QHAWAJNXSA-N
• XLogP: 4.27
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-phenylpropyl)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-phenylpropyl)hexanamide (CID 91185443) 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-phenylpropyl)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-phenylpropyl)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-phenylpropyl)hexanamide is CCC[C@@H]([C@@H](CCCc1ccccc1)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-phenylpropyl)hexanamide?

The InChIKey is KNRMIFOJNPFLLV-QHAWAJNXSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-5-10-20(29(33)17-30)19(14-9-13-18-11-7-6-8-12-18)22(31)27-21(25(2,3)4)23(32)28-24-26-15-16-34-24/h6-8,11-12,15-17,19-21,33H,5,9-10,13-14H2,1-4H3,(H,27,31)(H,26,28,32)/t19-,20+,21-/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-phenylpropyl)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-phenylpropyl)hexanamide has a molecular weight of 488.65 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylpropyl)hexanamide is sourced from PubChem (CID 91185443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).