28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid

C134H230N13O24S4- — CID 136624306

About 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid

28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid (PubChem CID 136624306) has the molecular formula C134H230N13O24S4- and a molecular weight of 2535.65 g/mol. Its IUPAC name is 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid.

Molecular Properties

• Compound Name: 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid
• PubChem CID: 136624306
• Molecular Formula: C134H230N13O24S4-
• Molecular Weight: 2535.65 g/mol
• Exact Mass: 2533.61
• IUPAC Name: 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid
• SMILES: CCCCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C(C)C(C)CC(C)(C)C(C)(CC(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)CC(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=O)OC)C(=O)OCCOCCNC(=O)NCCOCCNC(=O)CCC(NC(=O)C1C=CC(NCc2cnc3nc(N)[nH]c(=O)c3n2)=CC1)C(=O)O)C(=O)NCC(C)O)C(=O)OCCSSc1ccccn1)C(=O)OCCSSC)C(=O)OCCN(C)C)C(C)(C)C(C)(C)[CH-]C(CCC)(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C134H230N13O24S4/c1-47-49-65-167-110(162)133(42,126(34,35)121(24,25)87-134(59-48-2,104(155)156)114(9,10)11)86-120(22,23)125(32,33)132(41,109(161)168-69-64-147(43)44)83-116(14,15)91(5)89(3)76-117(16,17)130(39,108(160)171-72-74-173-172-46)88-127(36,105(157)170-73-75-174-175-97-52-50-51-60-137-97)84-118(18,19)123(28,29)128(37,103(154)142-77-90(4)148)82-115(12,13)81-122(26,27)129(38,85-119(20,21)124(30,31)131(40,106(158)164-45)80-113(6,7)8)107(159)169-71-70-166-68-63-139-112(163)138-62-67-165-66-61-136-96(149)58-57-95(102(152)153)144-100(150)92-53-55-93(56-54-92)140-78-94-79-141-99-98(143-94)101(151)146-111(135)145-99/h50-53,55-56,60,79,87,89-92,95,140,148H,47-49,54,57-59,61-78,80-86,88H2,1-46H3,(H,136,149)(H,142,154)(H,144,150)(H,152,153)(H,155,156)(H2,138,139,163)(H3,135,141,145,146,151)/q-1
• InChIKey: TYIVXENHWMNWBW-UHFFFAOYSA-N
• XLogP: 24.55
• TPSA: 525.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 79
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.65
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid?

The IUPAC name of 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid (CID 136624306) is 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid.

What is the SMILES notation for 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid?

The canonical SMILES for 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid is CCCCOC(=O)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C(C)C(C)CC(C)(C)C(C)(CC(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)CC(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=O)OC)C(=O)OCCOCCNC(=O)NCCOCCNC(=O)CCC(NC(=O)C1C=CC(NCc2cnc3nc(N)[nH]c(=O)c3n2)=CC1)C(=O)O)C(=O)NCC(C)O)C(=O)OCCSSc1ccccn1)C(=O)OCCSSC)C(=O)OCCN(C)C)C(C)(C)C(C)(C)[CH-]C(CCC)(C(=O)O)C(C)(C)C.

What is the InChIKey of 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid?

The InChIKey is TYIVXENHWMNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H230N13O24S4/c1-47-49-65-167-110(162)133(42,126(34,35)121(24,25)87-134(59-48-2,104(155)156)114(9,10)11)86-120(22,23)125(32,33)132(41,109(161)168-69-64-147(43)44)83-116(14,15)91(5)89(3)76-117(16,17)130(39,108(160)171-72-74-173-172-46)88-127(36,105(157)170-73-75-174-175-97-52-50-51-60-137-97)84-118(18,19)123(28,29)128(37,103(154)142-77-90(4)148)82-115(12,13)81-122(26,27)129(38,85-119(20,21)124(30,31)131(40,106(158)164-45)80-113(6,7)8)107(159)169-71-70-166-68-63-139-112(163)138-62-67-165-66-61-136-96(149)58-57-95(102(152)153)144-100(150)92-53-55-93(56-54-92)140-78-94-79-141-99-98(143-94)101(151)146-111(135)145-99/h50-53,55-56,60,79,87,89-92,95,140,148H,47-49,54,57-59,61-78,80-86,88H2,1-46H3,(H,136,149)(H,142,154)(H,144,150)(H,152,153)(H,155,156)(H2,138,139,163)(H3,135,141,145,146,151)/q-1.

What are the key properties of 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid?

28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid has a molecular weight of 2535.65 g/mol, XLogP of 24.55, 79 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethylcarbamoylamino]ethoxy]ethoxycarbonyl]-6-butoxycarbonyl-2-tert-butyl-10-[2-(dimethylamino)ethoxycarbonyl]-23-(2-hydroxypropylcarbamoyl)-32-methoxycarbonyl-4,4,5,5,6,8,8,9,9,10,12,12,13,14,16,16,17,19,21,21,22,22,23,25,25,27,27,28,30,30,31,31,32,34,34-pentatriacontamethyl-17-[2-(methyldisulfanyl)ethoxycarbonyl]-2-propyl-19-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]pentatriacontanoic acid is sourced from PubChem (CID 136624306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).