tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C36H48N10O6 — CID 155754264

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 155754264) has the molecular formula C36H48N10O6 and a molecular weight of 716.84 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 155754264
• Molecular Formula: C36H48N10O6
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.38
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C36H48N10O6/c1-21-14-25(47)15-22(2)26(21)18-28(42-31(48)27(12-9-13-40-34(37)38)44-35(50)51-36(3,4)5)32(49)43-29(17-24-19-39-20-41-24)33-45-30(46-52-33)16-23-10-7-6-8-11-23/h6-8,10-11,14-15,19-20,27-29,47H,9,12-13,16-18H2,1-5H3,(H,39,41)(H,42,48)(H,43,49)(H,44,50)(H4,37,38,40)/t27-,28+,29+/m1/s1
• InChIKey: MNVLOIXCXOMJQB-ULNSLHSMSA-N
• XLogP: 2.78
• TPSA: 248.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
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 tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 155754264) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]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 tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1.

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

The InChIKey is MNVLOIXCXOMJQB-ULNSLHSMSA-N. The full InChI is InChI=1S/C36H48N10O6/c1-21-14-25(47)15-22(2)26(21)18-28(42-31(48)27(12-9-13-40-34(37)38)44-35(50)51-36(3,4)5)32(49)43-29(17-24-19-39-20-41-24)33-45-30(46-52-33)16-23-10-7-6-8-11-23/h6-8,10-11,14-15,19-20,27-29,47H,9,12-13,16-18H2,1-5H3,(H,39,41)(H,42,48)(H,43,49)(H,44,50)(H4,37,38,40)/t27-,28+,29+/m1/s1.

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

tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 716.84 g/mol, XLogP of 2.78, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155754264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).