(2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide

C29H41N9O4 — CID 138689002

About (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide

(2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide (PubChem CID 138689002) has the molecular formula C29H41N9O4 and a molecular weight of 579.71 g/mol. Its IUPAC name is (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide.

Molecular Properties

• Compound Name: (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide
• PubChem CID: 138689002
• Molecular Formula: C29H41N9O4
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.33
• IUPAC Name: (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCN)N=C(N)N)C(=O)N[C@@H](CCCN)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C29H41N9O4/c1-17-13-20(39)14-18(2)21(17)16-24(35-26(40)22(10-12-31)36-29(32)33)27(41)34-23(9-6-11-30)28-37-25(38-42-28)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,22-24,39H,6,9-12,15-16,30-31H2,1-2H3,(H,34,41)(H,35,40)(H4,32,33,36)/t22-,23+,24+/m1/s1
• InChIKey: RPYMCYPQSMUGGK-SGNDLWITSA-N
• XLogP: 0.60
• TPSA: 233.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide?

The IUPAC name of (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide (CID 138689002) is (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide.

What is the SMILES notation for (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide?

The canonical SMILES for (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCN)N=C(N)N)C(=O)N[C@@H](CCCN)c1nc(Cc2ccccc2)no1.

What is the InChIKey of (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide?

The InChIKey is RPYMCYPQSMUGGK-SGNDLWITSA-N. The full InChI is InChI=1S/C29H41N9O4/c1-17-13-20(39)14-18(2)21(17)16-24(35-26(40)22(10-12-31)36-29(32)33)27(41)34-23(9-6-11-30)28-37-25(38-42-28)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,22-24,39H,6,9-12,15-16,30-31H2,1-2H3,(H,34,41)(H,35,40)(H4,32,33,36)/t22-,23+,24+/m1/s1.

What are the key properties of (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide?

(2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide has a molecular weight of 579.71 g/mol, XLogP of 0.60, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-amino-N-[(2S)-1-[[(1S)-4-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 138689002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).