(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole

C124H170N20O23S — CID 167546371

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole (PubChem CID 167546371) has the molecular formula C124H170N20O23S and a molecular weight of 2340.91 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole
• PubChem CID: 167546371
• Molecular Formula: C124H170N20O23S
• Molecular Weight: 2340.91 g/mol
• Exact Mass: 2339.25
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.CCCOCCOCC(=O)OC(C)(C)C.Cc1ccc(COc2ccc(O)c(N)c2)nc1.Cc1ccc(COc2ccc3oc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3c2)nc1.Cc1ccc(COc2ccc3oc(N4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)nc3c2)nc1.Cc1ccc(COc2ccc3oc(N4CCNCC4)nc3c2)nc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C28H38N4O6.C23H28N4O4.C22H30N4O3S.C18H20N4O2.C13H14N2O2.C11H22O4.C9H18N2O2/c1-21-5-6-22(29-18-21)19-36-23-7-8-25-24(17-23)30-27(37-25)32-11-9-31(10-12-32)13-14-34-15-16-35-20-26(33)38-28(2,3)4;1-16-5-6-17(24-14-16)15-29-18-7-8-20-19(13-18)25-21(30-20)26-9-11-27(12-10-26)22(28)31-23(2,3)4;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-13-2-3-14(20-11-13)12-23-15-4-5-17-16(10-15)21-18(24-17)22-8-6-19-7-9-22;1-9-2-3-10(15-7-9)8-17-11-4-5-13(16)12(14)6-11;1-5-6-13-7-8-14-9-10(12)15-11(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-8,17-18H,9-16,19-20H2,1-4H3;5-8,13-14H,9-12,15H2,1-4H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);2-5,10-11,19H,6-9,12H2,1H3;2-7,16H,8,14H2,1H3;5-9H2,1-4H3;10H,4-7H2,1-3H3/t;;16-,17+,19-;;;;/m..1..../s1
• InChIKey: BVOPIUYIYJSJHG-IKEHILKDSA-N
• XLogP: 17.22
• TPSA: 506.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.91
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole (CID 167546371) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole is CC(C)(C)OC(=O)N1CCNCC1.CCCOCCOCC(=O)OC(C)(C)C.Cc1ccc(COc2ccc(O)c(N)c2)nc1.Cc1ccc(COc2ccc3oc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3c2)nc1.Cc1ccc(COc2ccc3oc(N4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)nc3c2)nc1.Cc1ccc(COc2ccc3oc(N4CCNCC4)nc3c2)nc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole?

The InChIKey is BVOPIUYIYJSJHG-IKEHILKDSA-N. The full InChI is InChI=1S/C28H38N4O6.C23H28N4O4.C22H30N4O3S.C18H20N4O2.C13H14N2O2.C11H22O4.C9H18N2O2/c1-21-5-6-22(29-18-21)19-36-23-7-8-25-24(17-23)30-27(37-25)32-11-9-31(10-12-32)13-14-34-15-16-35-20-26(33)38-28(2,3)4;1-16-5-6-17(24-14-16)15-29-18-7-8-20-19(13-18)25-21(30-20)26-9-11-27(12-10-26)22(28)31-23(2,3)4;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-13-2-3-14(20-11-13)12-23-15-4-5-17-16(10-15)21-18(24-17)22-8-6-19-7-9-22;1-9-2-3-10(15-7-9)8-17-11-4-5-13(16)12(14)6-11;1-5-6-13-7-8-14-9-10(12)15-11(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-8,17-18H,9-16,19-20H2,1-4H3;5-8,13-14H,9-12,15H2,1-4H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);2-5,10-11,19H,6-9,12H2,1H3;2-7,16H,8,14H2,1H3;5-9H2,1-4H3;10H,4-7H2,1-3H3/t;;16-,17+,19-;;;;/m..1..../s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole?

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole has a molecular weight of 2340.91 g/mol, XLogP of 17.22, 35 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-amino-4-[(5-methyl-2-pyridinyl)methoxy]phenol;tert-butyl 4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate;tert-butyl 2-[2-[2-[4-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-(2-propoxyethoxy)acetate;5-[(5-methyl-2-pyridinyl)methoxy]-2-piperazin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 167546371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).