(2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide

C43H56N8O2 — CID 159030703

About (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide

(2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide (PubChem CID 159030703) has the molecular formula C43H56N8O2 and a molecular weight of 716.98 g/mol. Its IUPAC name is (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
• PubChem CID: 159030703
• Molecular Formula: C43H56N8O2
• Molecular Weight: 716.98 g/mol
• Exact Mass: 716.45
• IUPAC Name: (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
• SMILES: NC(N)=NCCCCCC[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C43H56N8O2/c44-39(29-32-20-24-36(25-21-32)34-14-7-4-8-15-34)40(52)30-37(16-11-27-50-43(47)48)41(53)51-38(17-9-1-2-10-26-49-42(45)46)28-31-18-22-35(23-19-31)33-12-5-3-6-13-33/h3-8,12-15,18-25,37-39H,1-2,9-11,16-17,26-30,44H2,(H,51,53)(H4,45,46,49)(H4,47,48,50)/t37-,38-,39+/m1/s1
• InChIKey: JUVQRKCHLQJORS-PHAUOLPESA-N
• XLogP: 5.47
• TPSA: 200.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.98
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide?

The IUPAC name of (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide (CID 159030703) is (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide.

What is the SMILES notation for (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide?

The canonical SMILES for (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide is NC(N)=NCCCCCC[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide?

The InChIKey is JUVQRKCHLQJORS-PHAUOLPESA-N. The full InChI is InChI=1S/C43H56N8O2/c44-39(29-32-20-24-36(25-21-32)34-14-7-4-8-15-34)40(52)30-37(16-11-27-50-43(47)48)41(53)51-38(17-9-1-2-10-26-49-42(45)46)28-31-18-22-35(23-19-31)33-12-5-3-6-13-33/h3-8,12-15,18-25,37-39H,1-2,9-11,16-17,26-30,44H2,(H,51,53)(H4,45,46,49)(H4,47,48,50)/t37-,38-,39+/m1/s1.

What are the key properties of (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide?

(2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide has a molecular weight of 716.98 g/mol, XLogP of 5.47, 22 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide is sourced from PubChem (CID 159030703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).