tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate

C41H61N9O8 — CID 155754279

About tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate

tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate (PubChem CID 155754279) has the molecular formula C41H61N9O8 and a molecular weight of 807.99 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate
• PubChem CID: 155754279
• Molecular Formula: C41H61N9O8
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.46
• IUPAC Name: tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]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](CCCCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C41H61N9O8/c1-25-21-28(51)22-26(2)29(25)24-32(47-34(52)30(18-14-20-44-37(42)43)48-39(55)57-41(6,7)8)35(53)46-31(17-12-13-19-45-38(54)56-40(3,4)5)36-49-33(50-58-36)23-27-15-10-9-11-16-27/h9-11,15-16,21-22,30-32,51H,12-14,17-20,23-24H2,1-8H3,(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H4,42,43,44)/t30-,31-,32-/m1/s1
• InChIKey: HPZIDHIULYKEIP-XWHIBYANSA-N
• XLogP: 4.51
• TPSA: 258.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate (CID 155754279) is tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]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](CCCCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1.

What is the InChIKey of tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate?

The InChIKey is HPZIDHIULYKEIP-XWHIBYANSA-N. The full InChI is InChI=1S/C41H61N9O8/c1-25-21-28(51)22-26(2)29(25)24-32(47-34(52)30(18-14-20-44-37(42)43)48-39(55)57-41(6,7)8)35(53)46-31(17-12-13-19-45-38(54)56-40(3,4)5)36-49-33(50-58-36)23-27-15-10-9-11-16-27/h9-11,15-16,21-22,30-32,51H,12-14,17-20,23-24H2,1-8H3,(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H4,42,43,44)/t30-,31-,32-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate?

tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate has a molecular weight of 807.99 g/mol, XLogP of 4.51, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]pentyl]carbamate is sourced from PubChem (CID 155754279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).