[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid

C22H45BN8O5 — CID 72550104

About [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 72550104) has the molecular formula C22H45BN8O5 and a molecular weight of 512.47 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
• PubChem CID: 72550104
• Molecular Formula: C22H45BN8O5
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.36
• IUPAC Name: [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1B(O)O
• InChI: InChI=1S/C22H45BN8O5/c1-14(2)13-17(30-19(32)15(25)7-3-4-10-24)20(33)29-16(8-5-11-28-22(26)27)21(34)31-12-6-9-18(31)23(35)36/h14-18,35-36H,3-13,24-25H2,1-2H3,(H,29,33)(H,30,32)(H4,26,27,28)/t15-,16-,17-,18-/m0/s1
• InChIKey: KBSMSGKJTWSABJ-XSLAGTTESA-N
• XLogP: -2.48
• TPSA: 235.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?

The IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid (CID 72550104) is [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid.

What is the SMILES notation for [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?

The canonical SMILES for [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1B(O)O.

What is the InChIKey of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?

The InChIKey is KBSMSGKJTWSABJ-XSLAGTTESA-N. The full InChI is InChI=1S/C22H45BN8O5/c1-14(2)13-17(30-19(32)15(25)7-3-4-10-24)20(33)29-16(8-5-11-28-22(26)27)21(34)31-12-6-9-18(31)23(35)36/h14-18,35-36H,3-13,24-25H2,1-2H3,(H,29,33)(H,30,32)(H4,26,27,28)/t15-,16-,17-,18-/m0/s1.

What are the key properties of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?

[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 512.47 g/mol, XLogP of -2.48, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 72550104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).