tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid

C121H149N23O31 — CID 158634428

About tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid

tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid (PubChem CID 158634428) has the molecular formula C121H149N23O31 and a molecular weight of 2421.65 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
• PubChem CID: 158634428
• Molecular Formula: C121H149N23O31
• Molecular Weight: 2421.65 g/mol
• Exact Mass: 2420.08
• IUPAC Name: tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
• SMILES: Cn1c(C(=O)N2CCCCN(C(=O)c3cccc(=O)n3OCc3ccccc3)CCCNC(=O)c3ccc(c(=O)n3C)C(=O)NCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)NC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)NCCC2)cccc1=O.Cn1c2ccc(c1=O)C(=O)NCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(n(OCc3ccccc3)c1=O)C(=O)NCCCNCCCCNCCCNC2=O.O=C(O)c1cccc(=O)n1OCc1ccccc1
• InChI: InChI=1S/C64H76N12O16.C44H62N10O11.C13H11NO4/c1-64(2,3)92-63(88)68-33-39-89-38-32-67-56(81)47-40-69-54(79)45-26-28-48(72(5)59(45)84)57(82)65-30-16-37-74(62(87)51-23-15-25-53(78)75(51)90-41-43-18-8-6-9-19-43)35-13-12-34-73(61(86)50-22-14-24-52(77)71(50)4)36-17-31-66-58(83)49-29-27-46(55(80)70-47)60(85)76(49)91-42-44-20-10-7-11-21-44;1-44(2,3)65-43(62)50-25-27-63-26-24-49-38(57)33-28-51-36(55)31-14-16-34(53(4)41(31)60)39(58)47-22-10-20-45-18-8-9-19-46-21-11-23-48-40(59)35-17-15-32(37(56)52-33)42(61)54(35)64-29-30-12-6-5-7-13-30;15-12-8-4-7-11(13(16)17)14(12)18-9-10-5-2-1-3-6-10/h6-11,14-15,18-29,47H,12-13,16-17,30-42H2,1-5H3,(H,65,82)(H,66,83)(H,67,81)(H,68,88)(H,69,79)(H,70,80);5-7,12-17,33,45-46H,8-11,18-29H2,1-4H3,(H,47,58)(H,48,59)(H,49,57)(H,50,62)(H,51,55)(H,52,56);1-8H,9H2,(H,16,17)
• InChIKey: HZPDYUGMGYLJFZ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 679.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2421.65
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

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-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

The IUPAC name of tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid (CID 158634428) is tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid is Cn1c(C(=O)N2CCCCN(C(=O)c3cccc(=O)n3OCc3ccccc3)CCCNC(=O)c3ccc(c(=O)n3C)C(=O)NCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)NC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)NCCC2)cccc1=O.Cn1c2ccc(c1=O)C(=O)NCC(C(=O)NCCOCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(n(OCc3ccccc3)c1=O)C(=O)NCCCNCCCCNCCCNC2=O.O=C(O)c1cccc(=O)n1OCc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

The InChIKey is HZPDYUGMGYLJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N12O16.C44H62N10O11.C13H11NO4/c1-64(2,3)92-63(88)68-33-39-89-38-32-67-56(81)47-40-69-54(79)45-26-28-48(72(5)59(45)84)57(82)65-30-16-37-74(62(87)51-23-15-25-53(78)75(51)90-41-43-18-8-6-9-19-43)35-13-12-34-73(61(86)50-22-14-24-52(77)71(50)4)36-17-31-66-58(83)49-29-27-46(55(80)70-47)60(85)76(49)91-42-44-20-10-7-11-21-44;1-44(2,3)65-43(62)50-25-27-63-26-24-49-38(57)33-28-51-36(55)31-14-16-34(53(4)41(31)60)39(58)47-22-10-20-45-18-8-9-19-46-21-11-23-48-40(59)35-17-15-32(37(56)52-33)42(61)54(35)64-29-30-12-6-5-7-13-30;15-12-8-4-7-11(13(16)17)14(12)18-9-10-5-2-1-3-6-10/h6-11,14-15,18-29,47H,12-13,16-17,30-42H2,1-5H3,(H,65,82)(H,66,83)(H,67,81)(H,68,88)(H,69,79)(H,70,80);5-7,12-17,33,45-46H,8-11,18-29H2,1-4H3,(H,47,58)(H,48,59)(H,49,57)(H,50,62)(H,51,55)(H,52,56);1-8H,9H2,(H,16,17).

What are the key properties of tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid has a molecular weight of 2421.65 g/mol, XLogP of 1.92, 29 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 158634428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).