(2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C22H34N6O5 — CID 10115641

About (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10115641) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10115641
• Molecular Formula: C22H34N6O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.26
• IUPAC Name: (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNc1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO
• InChI: InChI=1S/C22H34N6O5/c1-13(2)11-17(21(31)25-14(3)20(30)27-33)26-22(32)18-5-4-10-28(18)19(29)12-24-16-8-6-15(23)7-9-16/h6-9,13-14,17-18,24,33H,4-5,10-12,23H2,1-3H3,(H,25,31)(H,26,32)(H,27,30)/t14-,17+,18-/m0/s1
• InChIKey: QIAYOCHHKYKRPH-QGTPRVQTSA-N
• XLogP: 0.21
• TPSA: 165.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 10115641) is (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNc1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO.

What is the InChIKey of (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QIAYOCHHKYKRPH-QGTPRVQTSA-N. The full InChI is InChI=1S/C22H34N6O5/c1-13(2)11-17(21(31)25-14(3)20(30)27-33)26-22(32)18-5-4-10-28(18)19(29)12-24-16-8-6-15(23)7-9-16/h6-9,13-14,17-18,24,33H,4-5,10-12,23H2,1-3H3,(H,25,31)(H,26,32)(H,27,30)/t14-,17+,18-/m0/s1.

What are the key properties of (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 0.21, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(4-aminoanilino)acetyl]-N-[(2R)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10115641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).