(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine

C41H52Cl2FN5O6 — CID 158446013

About (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine

(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine (PubChem CID 158446013) has the molecular formula C41H52Cl2FN5O6 and a molecular weight of 800.80 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine.

Molecular Properties

• Compound Name: (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine
• PubChem CID: 158446013
• Molecular Formula: C41H52Cl2FN5O6
• Molecular Weight: 800.80 g/mol
• Exact Mass: 799.33
• IUPAC Name: (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine
• SMILES: CCN(CC)CC.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(F)cc2)C(C)(C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)C(C)(C)O)c(C)c1Cl
• InChI: InChI=1S/C21H21ClFN3O3.C14H16ClNO3.C6H15N/c1-12-14(7-10-17(24-4)18(12)22)11-16(21(2,3)29)20(28)26-25-19(27)13-5-8-15(23)9-6-13;1-8-9(5-6-11(16-4)12(8)15)7-10(13(17)18)14(2,3)19;1-4-7(5-2)6-3/h5-10,16,29H,11H2,1-3H3,(H,25,27)(H,26,28);5-6,10,19H,7H2,1-3H3,(H,17,18);4-6H2,1-3H3/t16-;10-;/m00./s1
• InChIKey: HDKDBEGVZDEEGC-BMDUJTMFSA-N
• XLogP: 8.29
• TPSA: 147.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.80
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine?

The IUPAC name of (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine (CID 158446013) is (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine.

What is the SMILES notation for (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine?

The canonical SMILES for (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine is CCN(CC)CC.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(F)cc2)C(C)(C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)C(C)(C)O)c(C)c1Cl.

What is the InChIKey of (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine?

The InChIKey is HDKDBEGVZDEEGC-BMDUJTMFSA-N. The full InChI is InChI=1S/C21H21ClFN3O3.C14H16ClNO3.C6H15N/c1-12-14(7-10-17(24-4)18(12)22)11-16(21(2,3)29)20(28)26-25-19(27)13-5-8-15(23)9-6-13;1-8-9(5-6-11(16-4)12(8)15)7-10(13(17)18)14(2,3)19;1-4-7(5-2)6-3/h5-10,16,29H,11H2,1-3H3,(H,25,27)(H,26,28);5-6,10,19H,7H2,1-3H3,(H,17,18);4-6H2,1-3H3/t16-;10-;/m00./s1.

What are the key properties of (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine?

(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine has a molecular weight of 800.80 g/mol, XLogP of 8.29, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine is sourced from PubChem (CID 158446013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).