(2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide

C34H48N10O4 — CID 138689162

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

(2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide (PubChem CID 138689162) has the molecular formula C34H48N10O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide
• PubChem CID: 138689162
• Molecular Formula: C34H48N10O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.39
• IUPAC Name: (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
• InChI: InChI=1S/C34H48N10O4/c1-18-5-24(45)6-19(2)25(18)11-27(41-30(46)26(35)3-4-39-33(36)37)31(47)42-28(10-23-16-38-17-40-23)32-43-29(44-48-32)15-34-12-20-7-21(13-34)9-22(8-20)14-34/h5-6,16-17,20-22,26-28,45H,3-4,7-15,35H2,1-2H3,(H,38,40)(H,41,46)(H,42,47)(H4,36,37,39)/t20?,21?,22?,26-,27+,28+,34?/m1/s1
• InChIKey: WCJRMHMBWYDJQV-MFKUOQGVSA-N
• XLogP: 1.99
• TPSA: 236.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	1.99
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)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide (CID 138689162) is (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide.

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

The canonical SMILES for (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.

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

The InChIKey is WCJRMHMBWYDJQV-MFKUOQGVSA-N. The full InChI is InChI=1S/C34H48N10O4/c1-18-5-24(45)6-19(2)25(18)11-27(41-30(46)26(35)3-4-39-33(36)37)31(47)42-28(10-23-16-38-17-40-23)32-43-29(44-48-32)15-34-12-20-7-21(13-34)9-22(8-20)14-34/h5-6,16-17,20-22,26-28,45H,3-4,7-15,35H2,1-2H3,(H,38,40)(H,41,46)(H,42,47)(H4,36,37,39)/t20?,21?,22?,26-,27+,28+,34?/m1/s1.

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

(2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide has a molecular weight of 660.82 g/mol, XLogP of 1.99, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 138689162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).