(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C44H52N6O5 — CID 164604850

About (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604850) has the molecular formula C44H52N6O5 and a molecular weight of 744.94 g/mol. Its IUPAC name is (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604850
• Molecular Formula: C44H52N6O5
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.40
• IUPAC Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)C1(c3ccc(C(C)(C)C)cc3)CC1)C2)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C44H52N6O5/c1-30(55-26-32-14-10-7-11-15-32)37(39(52)45-5)47-38(51)36-25-48(40(53)33-22-46-50(24-33)23-31-12-8-6-9-13-31)27-43(36)28-49(29-43)41(54)44(20-21-44)35-18-16-34(17-19-35)42(2,3)4/h6-19,22,24,30,36-37H,20-21,23,25-29H2,1-5H3,(H,45,52)(H,47,51)/t30-,36+,37+/m1/s1
• InChIKey: RZVWIQLGTJIHHS-DWGJTKHESA-N
• XLogP: 4.70
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604850) is (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)C1(c3ccc(C(C)(C)C)cc3)CC1)C2)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is RZVWIQLGTJIHHS-DWGJTKHESA-N. The full InChI is InChI=1S/C44H52N6O5/c1-30(55-26-32-14-10-7-11-15-32)37(39(52)45-5)47-38(51)36-25-48(40(53)33-22-46-50(24-33)23-31-12-8-6-9-13-31)27-43(36)28-49(29-43)41(54)44(20-21-44)35-18-16-34(17-19-35)42(2,3)4/h6-19,22,24,30,36-37H,20-21,23,25-29H2,1-5H3,(H,45,52)(H,47,51)/t30-,36+,37+/m1/s1.

What are the key properties of (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 744.94 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-(1-benzylpyrazole-4-carbonyl)-2-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).