(2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid

C20H32BN5O10 — CID 177246802

About (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 177246802) has the molecular formula C20H32BN5O10 and a molecular weight of 513.31 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 177246802
• Molecular Formula: C20H32BN5O10
• Molecular Weight: 513.31 g/mol
• Exact Mass: 513.22
• IUPAC Name: (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid
• SMILES: CN(CCCn1cc(B(O)O)cn1)C(=O)CCC[C@H](NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H32BN5O10/c1-25(8-3-9-26-12-13(10-23-26)21(35)36)17(28)5-2-4-14(19(31)32)22-11-16(27)24-15(20(33)34)6-7-18(29)30/h10,12,14-15,22,35-36H,2-9,11H2,1H3,(H,24,27)(H,29,30)(H,31,32)(H,33,34)/t14-,15-/m0/s1
• InChIKey: ZQABDHOIEFYKFM-GJZGRUSLSA-N
• XLogP: -2.94
• TPSA: 231.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.31
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid (CID 177246802) is (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid is CN(CCCn1cc(B(O)O)cn1)C(=O)CCC[C@H](NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is ZQABDHOIEFYKFM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H32BN5O10/c1-25(8-3-9-26-12-13(10-23-26)21(35)36)17(28)5-2-4-14(19(31)32)22-11-16(27)24-15(20(33)34)6-7-18(29)30/h10,12,14-15,22,35-36H,2-9,11H2,1H3,(H,24,27)(H,29,30)(H,31,32)(H,33,34)/t14-,15-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 513.31 g/mol, XLogP of -2.94, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(1S)-5-[3-(4-boronopyrazol-1-yl)propyl-methylamino]-1-carboxy-5-oxopentyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 177246802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).