(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide

C21H36N4O5S — CID 91070654

About (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 91070654) has the molecular formula C21H36N4O5S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 91070654
• Molecular Formula: C21H36N4O5S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.24
• IUPAC Name: (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCn1c(O)ccc1O)C(C)(C)C
• InChI: InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h7-8,12-14,17,26-27,31H,9-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14-,17+/m0/s1
• InChIKey: SOWYJKWCYYMLSA-GRDNDAEWSA-N
• XLogP: 1.40
• TPSA: 132.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide (CID 91070654) is (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCn1c(O)ccc1O)C(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is SOWYJKWCYYMLSA-GRDNDAEWSA-N. The full InChI is InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h7-8,12-14,17,26-27,31H,9-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14-,17+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 456.61 g/mol, XLogP of 1.40, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 91070654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).