5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C126H164N30O25 — CID 54597832

About 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 54597832) has the molecular formula C126H164N30O25 and a molecular weight of 2498.88 g/mol. Its IUPAC name is 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 54597832
• Molecular Formula: C126H164N30O25
• Molecular Weight: 2498.88 g/mol
• Exact Mass: 2497.25
• IUPAC Name: 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc2cn(CCCCCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)[O-])c3)nn2)C(=O)NCCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C126H164N30O25/c1-16-70(7)106-121(174)146-105(69(5)6)120(173)148-107(71(8)17-2)122(175)149-108(74(11)157)123(176)138-72(9)110(163)137-73(10)111(164)140-90(41-42-99(158)130-47-43-100(159)131-48-44-101(160)139-92(113(166)133-49-45-102(161)162)58-83-64-155(152-151-83)50-26-19-18-25-46-132-112(165)79-35-38-86(89(54-79)126(179)180)103-87-39-36-84(153(12)13)59-97(87)181-98-60-85(154(14)15)37-40-88(98)103)114(167)141-91(53-75-33-34-76-28-23-24-31-78(76)52-75)117(170)150-109(77-29-21-20-22-30-77)124(177)143-94(56-81-62-128-66-135-81)115(168)142-93(55-80-61-127-65-134-80)116(169)144-95(57-82-63-129-67-136-82)125(178)156-51-27-32-96(156)118(171)145-104(68(3)4)119(172)147-106/h20-24,28-31,33-40,52,54,59-74,90-96,104-109,157H,16-19,25-27,32,41-51,53,55-58H2,1-15H3,(H22-,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,179,180)/t70-,71-,72-,73-,74+,90-,91+,92-,93-,94-,95-,96-,104-,105-,106-,107-,108-,109-/m0/s1
• InChIKey: RCBYTWNZERDMDB-ZGTHPJBASA-N
• XLogP: 0.46
• TPSA: 777.91 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2498.88
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 54597832) is 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc2cn(CCCCCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c(C(=O)[O-])c3)nn2)C(=O)NCCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is RCBYTWNZERDMDB-ZGTHPJBASA-N. The full InChI is InChI=1S/C126H164N30O25/c1-16-70(7)106-121(174)146-105(69(5)6)120(173)148-107(71(8)17-2)122(175)149-108(74(11)157)123(176)138-72(9)110(163)137-73(10)111(164)140-90(41-42-99(158)130-47-43-100(159)131-48-44-101(160)139-92(113(166)133-49-45-102(161)162)58-83-64-155(152-151-83)50-26-19-18-25-46-132-112(165)79-35-38-86(89(54-79)126(179)180)103-87-39-36-84(153(12)13)59-97(87)181-98-60-85(154(14)15)37-40-88(98)103)114(167)141-91(53-75-33-34-76-28-23-24-31-78(76)52-75)117(170)150-109(77-29-21-20-22-30-77)124(177)143-94(56-81-62-128-66-135-81)115(168)142-93(55-80-61-127-65-134-80)116(169)144-95(57-82-63-129-67-136-82)125(178)156-51-27-32-96(156)118(171)145-104(68(3)4)119(172)147-106/h20-24,28-31,33-40,52,54,59-74,90-96,104-109,157H,16-19,25-27,32,41-51,53,55-58H2,1-15H3,(H22-,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,179,180)/t70-,71-,72-,73-,74+,90-,91+,92-,93-,94-,95-,96-,104-,105-,106-,107-,108-,109-/m0/s1.

What are the key properties of 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 2498.88 g/mol, XLogP of 0.46, 43 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[(2S)-2-[3-[3-[3-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33S,36S,39S,42S)-30,36-bis[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-3,6,9-tris(1H-imidazol-4-ylmethyl)-21,24-dimethyl-15-(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-12-phenyl-33,39-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-18-yl]propanoylamino]propanoylamino]propanoylamino]-3-(2-carboxyethylamino)-3-oxopropyl]triazol-1-yl]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 54597832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).