[1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate

C38H51N9O6 — CID 175104711

About [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate

[1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate (PubChem CID 175104711) has the molecular formula C38H51N9O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate
• PubChem CID: 175104711
• Molecular Formula: C38H51N9O6
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.40
• IUPAC Name: [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)C(CCCN=C(N)N)OC(N)=O)C(=O)NC(Cc1ccncc1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
• InChI: InChI=1S/C38H51N9O6/c1-21-10-27(48)11-22(2)28(21)16-29(44-34(50)31(52-37(41)51)4-3-7-43-36(39)40)33(49)45-30(15-23-5-8-42-9-6-23)35-46-32(47-53-35)20-38-17-24-12-25(18-38)14-26(13-24)19-38/h5-6,8-11,24-26,29-31,48H,3-4,7,12-20H2,1-2H3,(H2,41,51)(H,44,50)(H,45,49)(H4,39,40,43)
• InChIKey: LXLKBOLGWZWLBZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 246.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate?

The IUPAC name of [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate (CID 175104711) is [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate.

What is the SMILES notation for [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate?

The canonical SMILES for [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate is Cc1cc(O)cc(C)c1CC(NC(=O)C(CCCN=C(N)N)OC(N)=O)C(=O)NC(Cc1ccncc1)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.

What is the InChIKey of [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate?

The InChIKey is LXLKBOLGWZWLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N9O6/c1-21-10-27(48)11-22(2)28(21)16-29(44-34(50)31(52-37(41)51)4-3-7-43-36(39)40)33(49)45-30(15-23-5-8-42-9-6-23)35-46-32(47-53-35)20-38-17-24-12-25(18-38)14-26(13-24)19-38/h5-6,8-11,24-26,29-31,48H,3-4,7,12-20H2,1-2H3,(H2,41,51)(H,44,50)(H,45,49)(H4,39,40,43).

What are the key properties of [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate?

[1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate has a molecular weight of 729.88 g/mol, XLogP of 3.19, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[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]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] carbamate is sourced from PubChem (CID 175104711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).