acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide

C26H44N6O6 — CID 44532113

About acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide

acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide (PubChem CID 44532113) has the molecular formula C26H44N6O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide.

Molecular Properties

• Compound Name: acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
• PubChem CID: 44532113
• Molecular Formula: C26H44N6O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.33
• IUPAC Name: acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
• SMILES: CC(=O)O.CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O
• InChI: InChI=1S/C24H40N6O4.C2H4O2/c1-5-9-18(30(34)15-31)17(14-16-10-7-6-8-11-16)21(32)28-20(24(2,3)4)22(33)29-23-26-13-12-19(25)27-23;1-2(3)4/h12-13,15-18,20,34H,5-11,14H2,1-4H3,(H,28,32)(H3,25,26,27,29,33);1H3,(H,3,4)/t17-,18+,20-;/m1./s1
• InChIKey: VVNJOPPPRGVMQJ-FLQNVMKHSA-N
• XLogP: 3.22
• TPSA: 187.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?

The IUPAC name of acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide (CID 44532113) is acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide.

What is the SMILES notation for acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?

The canonical SMILES for acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide is CC(=O)O.CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O.

What is the InChIKey of acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?

The InChIKey is VVNJOPPPRGVMQJ-FLQNVMKHSA-N. The full InChI is InChI=1S/C24H40N6O4.C2H4O2/c1-5-9-18(30(34)15-31)17(14-16-10-7-6-8-11-16)21(32)28-20(24(2,3)4)22(33)29-23-26-13-12-19(25)27-23;1-2(3)4/h12-13,15-18,20,34H,5-11,14H2,1-4H3,(H,28,32)(H3,25,26,27,29,33);1H3,(H,3,4)/t17-,18+,20-;/m1./s1.

What are the key properties of acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide?

acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide has a molecular weight of 536.67 g/mol, XLogP of 3.22, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide is sourced from PubChem (CID 44532113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).