2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H25BN4O10S — CID 90846875

About 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 90846875) has the molecular formula C20H25BN4O10S and a molecular weight of 524.32 g/mol. Its IUPAC name is 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 90846875
• Molecular Formula: C20H25BN4O10S
• Molecular Weight: 524.32 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSc1cc(O)n(-c2cccc(B(O)O)c2)c1O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H25BN4O10S/c22-12(20(32)33)4-5-15(26)24-13(18(30)23-8-17(28)29)9-36-14-7-16(27)25(19(14)31)11-3-1-2-10(6-11)21(34)35/h1-3,6-7,12-13,27,31,34-35H,4-5,8-9,22H2,(H,23,30)(H,24,26)(H,28,29)(H,32,33)
• InChIKey: VTGNHZNPLRQGMJ-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 244.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.32
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 90846875) is 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSc1cc(O)n(-c2cccc(B(O)O)c2)c1O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VTGNHZNPLRQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN4O10S/c22-12(20(32)33)4-5-15(26)24-13(18(30)23-8-17(28)29)9-36-14-7-16(27)25(19(14)31)11-3-1-2-10(6-11)21(34)35/h1-3,6-7,12-13,27,31,34-35H,4-5,8-9,22H2,(H,23,30)(H,24,26)(H,28,29)(H,32,33).

What are the key properties of 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 524.32 g/mol, XLogP of -2.46, 13 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[1-(3-boronophenyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90846875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).