[(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium

C32H51N9O5+2 — CID 177073048

About [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium

[(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 177073048) has the molecular formula C32H51N9O5+2 and a molecular weight of 641.82 g/mol. Its IUPAC name is [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
• PubChem CID: 177073048
• Molecular Formula: C32H51N9O5+2
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.40
• IUPAC Name: [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H]([NH3+])CCC[NH+]=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/p+2/t24-,25+,26+,27+/m1/s1
• InChIKey: SFVLTCAESLKEHH-WKAQUBQDSA-P
• XLogP: -3.39
• TPSA: 270.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium (CID 177073048) is [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H]([NH3+])CCC[NH+]=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?

The InChIKey is SFVLTCAESLKEHH-WKAQUBQDSA-P. The full InChI is InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/p+2/t24-,25+,26+,27+/m1/s1.

What are the key properties of [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?

[(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 641.82 g/mol, XLogP of -3.39, 19 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 177073048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).