(3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide

C37H49N9O4 — CID 168720630

About (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide

(3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide (PubChem CID 168720630) has the molecular formula C37H49N9O4 and a molecular weight of 683.86 g/mol. Its IUPAC name is (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide.

Molecular Properties

• Compound Name: (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide
• PubChem CID: 168720630
• Molecular Formula: C37H49N9O4
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.39
• IUPAC Name: (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](C(=O)N[C@@H](CCCCN)c1nc(Cc2ccc(-c3ccccc3)cc2)no1)C(N)(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C37H49N9O4/c1-23-19-28(47)20-24(2)29(23)22-30(37(42,35(39)49)16-8-18-43-36(40)41)33(48)44-31(11-6-7-17-38)34-45-32(46-50-34)21-25-12-14-27(15-13-25)26-9-4-3-5-10-26/h3-5,9-10,12-15,19-20,30-31,47H,6-8,11,16-18,21-22,38,42H2,1-2H3,(H2,39,49)(H,44,48)(H4,40,41,43)/t30-,31+,37?/m1/s1
• InChIKey: NVGWBMHZFXESPZ-NCXRTZHUSA-N
• XLogP: 3.03
• TPSA: 247.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?

The IUPAC name of (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide (CID 168720630) is (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide.

What is the SMILES notation for (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?

The canonical SMILES for (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide is Cc1cc(O)cc(C)c1C[C@H](C(=O)N[C@@H](CCCCN)c1nc(Cc2ccc(-c3ccccc3)cc2)no1)C(N)(CCCN=C(N)N)C(N)=O.

What is the InChIKey of (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?

The InChIKey is NVGWBMHZFXESPZ-NCXRTZHUSA-N. The full InChI is InChI=1S/C37H49N9O4/c1-23-19-28(47)20-24(2)29(23)22-30(37(42,35(39)49)16-8-18-43-36(40)41)33(48)44-31(11-6-7-17-38)34-45-32(46-50-34)21-25-12-14-27(15-13-25)26-9-4-3-5-10-26/h3-5,9-10,12-15,19-20,30-31,47H,6-8,11,16-18,21-22,38,42H2,1-2H3,(H2,39,49)(H,44,48)(H4,40,41,43)/t30-,31+,37?/m1/s1.

What are the key properties of (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide?

(3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide has a molecular weight of 683.86 g/mol, XLogP of 3.03, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-amino-N'-[(1S)-5-amino-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentyl]-2-[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]butanediamide is sourced from PubChem (CID 168720630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).