N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide

C21H32N6O6 — CID 15513626

About N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide

N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide (PubChem CID 15513626) has the molecular formula C21H32N6O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide
• PubChem CID: 15513626
• Molecular Formula: C21H32N6O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.24
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)NN)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C21H32N6O6/c1-11(2)9-14(21(33)26-17(12(3)28)18(22)30)25-20(32)15(10-16(29)27-23)24-19(31)13-7-5-4-6-8-13/h4-8,11-12,14-15,17,28H,9-10,23H2,1-3H3,(H2,22,30)(H,24,31)(H,25,32)(H,26,33)(H,27,29)/t12-,14+,15+,17+/m1/s1
• InChIKey: CHFMMISMOYIVOV-DYWXZXKOSA-N
• XLogP: -1.95
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide (CID 15513626) is N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](CC(=O)NN)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide?

The InChIKey is CHFMMISMOYIVOV-DYWXZXKOSA-N. The full InChI is InChI=1S/C21H32N6O6/c1-11(2)9-14(21(33)26-17(12(3)28)18(22)30)25-20(32)15(10-16(29)27-23)24-19(31)13-7-5-4-6-8-13/h4-8,11-12,14-15,17,28H,9-10,23H2,1-3H3,(H2,22,30)(H,24,31)(H,25,32)(H,26,33)(H,27,29)/t12-,14+,15+,17+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide?

N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide has a molecular weight of 464.52 g/mol, XLogP of -1.95, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 15513626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).