(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

C23H30N6O6 — CID 135370373

About (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 135370373) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 135370373
• Molecular Formula: C23H30N6O6
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.22
• IUPAC Name: (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
• InChI: InChI=1S/C23H30N6O6/c1-13(30)29-10-4-7-19(29)23(34)26-17(8-9-20(24)31)21(32)27-18(22(33)28-35)11-14-12-25-16-6-3-2-5-15(14)16/h2-3,5-6,12,17-19,25,35H,4,7-11H2,1H3,(H2,24,31)(H,26,34)(H,27,32)(H,28,33)/t17-,18-,19-/m0/s1
• InChIKey: BFUKRRHDJRGVEA-FHWLQOOXSA-N
• XLogP: -0.54
• TPSA: 186.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide (CID 135370373) is (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO.

What is the InChIKey of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is BFUKRRHDJRGVEA-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-13(30)29-10-4-7-19(29)23(34)26-17(8-9-20(24)31)21(32)27-18(22(33)28-35)11-14-12-25-16-6-3-2-5-15(14)16/h2-3,5-6,12,17-19,25,35H,4,7-11H2,1H3,(H2,24,31)(H,26,34)(H,27,32)(H,28,33)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 486.53 g/mol, XLogP of -0.54, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 135370373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).