2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid

C99H131N21O22S4 — CID 162103256

About 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid

2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid (PubChem CID 162103256) has the molecular formula C99H131N21O22S4 and a molecular weight of 2095.53 g/mol. Its IUPAC name is 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
• PubChem CID: 162103256
• Molecular Formula: C99H131N21O22S4
• Molecular Weight: 2095.53 g/mol
• Exact Mass: 2093.87
• IUPAC Name: 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
• SMILES: CCCOCCNC(=O)C(CCCNCCCN)NCCCN.CCCOCCNC(=O)C1CCCNCCCNC(=O)c2ccc(n(C)c2=O)C(=O)NCCNC(=O)c2ccc(c(=O)n2OCc2ccccc2)C(=O)NCCCN1.Cn1c(C(=O)NCCNC(=O)c2ccc(C(=O)N3CCSC3=S)c(=O)n2OCc2ccccc2)ccc(C(=O)N2CCSC2=S)c1=O.O=C(O)c1cccc(=O)n1OCc1ccccc1
• InChI: InChI=1S/C40H55N9O9.C30H28N6O7S4.C16H37N5O2.C13H11NO4/c1-3-25-57-26-24-47-36(52)31-12-7-17-41-18-8-20-43-34(50)29-13-15-32(48(2)39(29)55)37(53)45-22-23-46-38(54)33-16-14-30(35(51)44-21-9-19-42-31)40(56)49(33)58-27-28-10-5-4-6-11-28;1-33-21(9-7-19(25(33)39)26(40)34-13-15-46-29(34)44)23(37)31-11-12-32-24(38)22-10-8-20(27(41)35-14-16-47-30(35)45)28(42)36(22)43-17-18-5-3-2-4-6-18;1-2-13-23-14-12-21-16(22)15(20-11-5-8-18)6-3-9-19-10-4-7-17;15-12-8-4-7-11(13(16)17)14(12)18-9-10-5-2-1-3-6-10/h4-6,10-11,13-16,31,41-42H,3,7-9,12,17-27H2,1-2H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52);2-10H,11-17H2,1H3,(H,31,37)(H,32,38);15,19-20H,2-14,17-18H2,1H3,(H,21,22);1-8H,9H2,(H,16,17)
• InChIKey: ZFDYFJZEMHVPML-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 567.03 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.53
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

The IUPAC name of 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid (CID 162103256) is 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid.

What is the SMILES notation for 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

The canonical SMILES for 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid is CCCOCCNC(=O)C(CCCNCCCN)NCCCN.CCCOCCNC(=O)C1CCCNCCCNC(=O)c2ccc(n(C)c2=O)C(=O)NCCNC(=O)c2ccc(c(=O)n2OCc2ccccc2)C(=O)NCCCN1.Cn1c(C(=O)NCCNC(=O)c2ccc(C(=O)N3CCSC3=S)c(=O)n2OCc2ccccc2)ccc(C(=O)N2CCSC2=S)c1=O.O=C(O)c1cccc(=O)n1OCc1ccccc1.

What is the InChIKey of 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

The InChIKey is ZFDYFJZEMHVPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N9O9.C30H28N6O7S4.C16H37N5O2.C13H11NO4/c1-3-25-57-26-24-47-36(52)31-12-7-17-41-18-8-20-43-34(50)29-13-15-32(48(2)39(29)55)37(53)45-22-23-46-38(54)33-16-14-30(35(51)44-21-9-19-42-31)40(56)49(33)58-27-28-10-5-4-6-11-28;1-33-21(9-7-19(25(33)39)26(40)34-13-15-46-29(34)44)23(37)31-11-12-32-24(38)22-10-8-20(27(41)35-14-16-47-30(35)45)28(42)36(22)43-17-18-5-3-2-4-6-18;1-2-13-23-14-12-21-16(22)15(20-11-5-8-18)6-3-9-19-10-4-7-17;15-12-8-4-7-11(13(16)17)14(12)18-9-10-5-2-1-3-6-10/h4-6,10-11,13-16,31,41-42H,3,7-9,12,17-27H2,1-2H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52);2-10H,11-17H2,1H3,(H,31,37)(H,32,38);15,19-20H,2-14,17-18H2,1H3,(H,21,22);1-8H,9H2,(H,16,17).

What are the key properties of 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid?

2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid has a molecular weight of 2095.53 g/mol, XLogP of 1.47, 40 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 162103256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).