N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C67H93BN14O9 — CID 165065375

About N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 165065375) has the molecular formula C67H93BN14O9 and a molecular weight of 1249.38 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 165065375
• Molecular Formula: C67H93BN14O9
• Molecular Weight: 1249.38 g/mol
• Exact Mass: 1248.73
• IUPAC Name: N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CB(O)N[C@H](C(=O)OCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)cc2)c1C)C(C)C.Cc1nn(COC(=O)[C@@H](N)C(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C34H48BN7O5.C33H45N7O4/c1-19(2)30(39-35(7)46)34(45)47-18-41-22(6)28(21(5)40-41)23-12-14-26(15-13-23)37-33(44)31(29(24-8-9-24)25-10-11-25)38-32(43)27-16-17-36-42(27)20(3)4;1-18(2)29(34)33(43)44-17-39-21(6)27(20(5)38-39)22-11-13-25(14-12-22)36-32(42)30(28(23-7-8-23)24-9-10-24)37-31(41)26-15-16-35-40(26)19(3)4/h12-17,19-20,24-25,29-31,39,46H,8-11,18H2,1-7H3,(H,37,44)(H,38,43);11-16,18-19,23-24,28-30H,7-10,17,34H2,1-6H3,(H,36,42)(H,37,41)/t30-,31-;29-,30-/m00/s1
• InChIKey: RWFDKHZJXPZPTD-BLHPTLHOSA-N
• XLogP: 8.94
• TPSA: 298.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.38
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 165065375) is N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is CB(O)N[C@H](C(=O)OCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)cc2)c1C)C(C)C.Cc1nn(COC(=O)[C@@H](N)C(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1.

What is the InChIKey of N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is RWFDKHZJXPZPTD-BLHPTLHOSA-N. The full InChI is InChI=1S/C34H48BN7O5.C33H45N7O4/c1-19(2)30(39-35(7)46)34(45)47-18-41-22(6)28(21(5)40-41)23-12-14-26(15-13-23)37-33(44)31(29(24-8-9-24)25-10-11-25)38-32(43)27-16-17-36-42(27)20(3)4;1-18(2)29(34)33(43)44-17-39-21(6)27(20(5)38-39)22-11-13-25(14-12-22)36-32(42)30(28(23-7-8-23)24-9-10-24)37-31(41)26-15-16-35-40(26)19(3)4/h12-17,19-20,24-25,29-31,39,46H,8-11,18H2,1-7H3,(H,37,44)(H,38,43);11-16,18-19,23-24,28-30H,7-10,17,34H2,1-6H3,(H,36,42)(H,37,41)/t30-,31-;29-,30-/m00/s1.

What are the key properties of N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 1249.38 g/mol, XLogP of 8.94, 28 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methoxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).