(4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C12H25BN6O6 — CID 42611101

About (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 42611101) has the molecular formula C12H25BN6O6 and a molecular weight of 360.18 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 42611101
• Molecular Formula: C12H25BN6O6
• Molecular Weight: 360.18 g/mol
• Exact Mass: 360.19
• IUPAC Name: (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)B(O)O
• InChI: InChI=1S/C12H25BN6O6/c14-7(3-4-10(21)22)11(23)18-6-9(20)19-8(13(24)25)2-1-5-17-12(15)16/h7-8,24-25H,1-6,14H2,(H,18,23)(H,19,20)(H,21,22)(H4,15,16,17)/t7-,8-/m0/s1
• InChIKey: GQBSIHSJWRJYKH-YUMQZZPRSA-N
• XLogP: -4.15
• TPSA: 226.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.18
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 42611101) is (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)B(O)O.

What is the InChIKey of (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is GQBSIHSJWRJYKH-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H25BN6O6/c14-7(3-4-10(21)22)11(23)18-6-9(20)19-8(13(24)25)2-1-5-17-12(15)16/h7-8,24-25H,1-6,14H2,(H,18,23)(H,19,20)(H,21,22)(H4,15,16,17)/t7-,8-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 360.18 g/mol, XLogP of -4.15, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 42611101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).