(2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide

C18H31N7O7 — CID 154411397

About (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide

(2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 154411397) has the molecular formula C18H31N7O7 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
• PubChem CID: 154411397
• Molecular Formula: C18H31N7O7
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.23
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)C(C)(O)C(=O)NN
• InChI: InChI=1S/C18H31N7O7/c1-9(20-11(3)26)13(27)21-10(2)15(29)25-8-6-7-12(25)14(28)23-24(5)17(31)18(4,32)16(30)22-19/h9-10,12,32H,6-8,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,30)(H,23,28)/t9-,10-,12-,18?/m0/s1
• InChIKey: VRYNQVPMVJQGKE-APGWKYEESA-N
• XLogP: -3.76
• TPSA: 203.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide (CID 154411397) is (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)C(C)(O)C(=O)NN.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?

The InChIKey is VRYNQVPMVJQGKE-APGWKYEESA-N. The full InChI is InChI=1S/C18H31N7O7/c1-9(20-11(3)26)13(27)21-10(2)15(29)25-8-6-7-12(25)14(28)23-24(5)17(31)18(4,32)16(30)22-19/h9-10,12,32H,6-8,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,30)(H,23,28)/t9-,10-,12-,18?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?

(2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 457.49 g/mol, XLogP of -3.76, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[(2S)-2-[[(3-hydrazinyl-2-hydroxy-2-methyl-3-oxopropanoyl)-methylamino]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 154411397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).