tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate

C45H61N7O7 — CID 164604119

About tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate

tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate (PubChem CID 164604119) has the molecular formula C45H61N7O7 and a molecular weight of 812.02 g/mol. Its IUPAC name is tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate
• PubChem CID: 164604119
• Molecular Formula: C45H61N7O7
• Molecular Weight: 812.02 g/mol
• Exact Mass: 811.46
• IUPAC Name: tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate
• SMILES: C[C@@H](OCc1ccccc1)C(NC(=O)C1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)C1CC1(C)C)C2)C(=O)NCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H61N7O7/c1-31(58-27-33-18-12-8-13-19-33)37(39(54)46-20-14-9-15-21-47-42(57)59-43(2,3)4)49-38(53)36-26-50(28-45(36)29-51(30-45)41(56)35-22-44(35,5)6)40(55)34-23-48-52(25-34)24-32-16-10-7-11-17-32/h7-8,10-13,16-19,23,25,31,35-37H,9,14-15,20-22,24,26-30H2,1-6H3,(H,46,54)(H,47,57)(H,49,53)/t31-,35?,36?,37?/m1/s1
• InChIKey: DJXMUWXFGZWYLW-YURQXKKKSA-N
• XLogP: 4.78
• TPSA: 164.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.02
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate (CID 164604119) is tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate is C[C@@H](OCc1ccccc1)C(NC(=O)C1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)C1CC1(C)C)C2)C(=O)NCCCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate?

The InChIKey is DJXMUWXFGZWYLW-YURQXKKKSA-N. The full InChI is InChI=1S/C45H61N7O7/c1-31(58-27-33-18-12-8-13-19-33)37(39(54)46-20-14-9-15-21-47-42(57)59-43(2,3)4)49-38(53)36-26-50(28-45(36)29-51(30-45)41(56)35-22-44(35,5)6)40(55)34-23-48-52(25-34)24-32-16-10-7-11-17-32/h7-8,10-13,16-19,23,25,31,35-37H,9,14-15,20-22,24,26-30H2,1-6H3,(H,46,54)(H,47,57)(H,49,53)/t31-,35?,36?,37?/m1/s1.

What are the key properties of tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate?

tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate has a molecular weight of 812.02 g/mol, XLogP of 4.78, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate is sourced from PubChem (CID 164604119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).