[4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid

C19H31BN6O5 — CID 70701974

About [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid

[4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid (PubChem CID 70701974) has the molecular formula C19H31BN6O5 and a molecular weight of 434.31 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid
• PubChem CID: 70701974
• Molecular Formula: C19H31BN6O5
• Molecular Weight: 434.31 g/mol
• Exact Mass: 434.24
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid
• SMILES: CCNC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
• InChI: InChI=1S/C19H31BN6O5/c1-3-23-17(28)16(11-13-6-8-14(9-7-13)20(30)31)26-18(29)15(25-12(2)27)5-4-10-24-19(21)22/h6-9,15-16,30-31H,3-5,10-11H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t15-,16-/m0/s1
• InChIKey: KSIKUMFPKDKTJF-HOTGVXAUSA-N
• XLogP: -2.91
• TPSA: 192.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.31
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid (CID 70701974) is [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid is CCNC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid?

The InChIKey is KSIKUMFPKDKTJF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H31BN6O5/c1-3-23-17(28)16(11-13-6-8-14(9-7-13)20(30)31)26-18(29)15(25-12(2)27)5-4-10-24-19(21)22/h6-9,15-16,30-31H,3-5,10-11H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)(H4,21,22,24)/t15-,16-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid?

[4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid has a molecular weight of 434.31 g/mol, XLogP of -2.91, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 70701974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).