2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine

C43H56N8O2 — CID 146838374

About 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine

2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine (PubChem CID 146838374) has the molecular formula C43H56N8O2 and a molecular weight of 716.98 g/mol. Its IUPAC name is 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine
• PubChem CID: 146838374
• Molecular Formula: C43H56N8O2
• Molecular Weight: 716.98 g/mol
• Exact Mass: 716.45
• IUPAC Name: 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine
• SMILES: NC(N)=NCCCCCC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C43H56N8O2/c44-38(27-31-17-21-36(22-18-31)34-12-4-1-5-13-34)41(53)29-33(11-10-26-50-43(47)48)30-51-39(40(52)16-8-3-9-25-49-42(45)46)28-32-19-23-37(24-20-32)35-14-6-2-7-15-35/h1-2,4-7,12-15,17-24,33,38-39,51H,3,8-11,16,25-30,44H2,(H4,45,46,49)(H4,47,48,50)/t33-,38+,39+/m1/s1
• InChIKey: SFODQTQPFRCGEL-IUNOAQLMSA-N
• XLogP: 5.12
• TPSA: 200.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	6
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 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine?

The IUPAC name of 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine (CID 146838374) is 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine.

What is the SMILES notation for 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine?

The canonical SMILES for 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine is NC(N)=NCCCCCC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine?

The InChIKey is SFODQTQPFRCGEL-IUNOAQLMSA-N. The full InChI is InChI=1S/C43H56N8O2/c44-38(27-31-17-21-36(22-18-31)34-12-4-1-5-13-34)41(53)29-33(11-10-26-50-43(47)48)30-51-39(40(52)16-8-3-9-25-49-42(45)46)28-32-19-23-37(24-20-32)35-14-6-2-7-15-35/h1-2,4-7,12-15,17-24,33,38-39,51H,3,8-11,16,25-30,44H2,(H4,45,46,49)(H4,47,48,50)/t33-,38+,39+/m1/s1.

What are the key properties of 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine?

2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine has a molecular weight of 716.98 g/mol, XLogP of 5.12, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S)-7-amino-4-[[[(2S)-8-(diaminomethylideneamino)-3-oxo-1-(4-phenylphenyl)octan-2-yl]amino]methyl]-6-oxo-8-(4-phenylphenyl)octyl]guanidine is sourced from PubChem (CID 146838374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).