N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide

C37H51N9O4 — CID 138688809

About N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide

N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide (PubChem CID 138688809) has the molecular formula C37H51N9O4 and a molecular weight of 685.87 g/mol. Its IUPAC name is N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 138688809
• Molecular Formula: C37H51N9O4
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.41
• IUPAC Name: N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccncc1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
• InChI: InChI=1S/C37H51N9O4/c1-21-10-27(47)11-22(2)28(21)16-30(43-33(48)29(38)4-3-7-42-36(39)40)34(49)44-31(15-23-5-8-41-9-6-23)35-45-32(46-50-35)20-37-17-24-12-25(18-37)14-26(13-24)19-37/h5-6,8-11,24-26,29-31,47H,3-4,7,12-20,38H2,1-2H3,(H,43,48)(H,44,49)(H4,39,40,42)
• InChIKey: FLUJIBHIFSUNEQ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 220.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
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 N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide (CID 138688809) is N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide is Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccncc1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.

What is the InChIKey of N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The InChIKey is FLUJIBHIFSUNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N9O4/c1-21-10-27(47)11-22(2)28(21)16-30(43-33(48)29(38)4-3-7-42-36(39)40)34(49)44-31(15-23-5-8-41-9-6-23)35-45-32(46-50-35)20-37-17-24-12-25(18-37)14-26(13-24)19-37/h5-6,8-11,24-26,29-31,47H,3-4,7,12-20,38H2,1-2H3,(H,43,48)(H,44,49)(H4,39,40,42).

What are the key properties of N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide has a molecular weight of 685.87 g/mol, XLogP of 3.05, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 138688809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).