2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C101H145F2N12O23+ — CID 162471539

About 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 162471539) has the molecular formula C101H145F2N12O23+ and a molecular weight of 1933.33 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 162471539
• Molecular Formula: C101H145F2N12O23+
• Molecular Weight: 1933.33 g/mol
• Exact Mass: 1932.05
• IUPAC Name: 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCCC(=N\CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)/C3=N\N)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C101H144F2N12O23/c1-10-20-92-137-86-63-76-77-62-79(102)78-61-74(116)36-39-98(78,5)100(77,103)84(117)64-99(76,6)101(86,138-92)85(118)66-135-75-32-30-73(31-33-75)110-95(124)69(4)109-97(126)93(68(2)3)112-96(125)81(111-89(121)38-46-128-50-54-132-58-60-134-56-52-130-48-43-108-87(119)34-35-91(123)114-65-72-23-15-14-21-70(72)28-29-71-22-16-17-26-82(71)114)25-18-19-40-106-90(122)67-136-83-27-13-11-12-24-80(94(83)113-104)105-42-47-129-51-55-133-59-57-131-53-49-127-45-37-88(120)107-41-44-115(7,8)9/h14-17,21-23,26,30-33,36,39,61,68-69,76-77,79,81,83-84,86,92-93,117H,10-13,18-20,24-25,27,34-35,37-38,40-60,62-67H2,1-9H3,(H8-,104,105,106,107,108,109,110,111,112,119,120,121,122,124,125,126)/p+1/t69-,76-,77-,79-,81+,83?,84-,86+,92?,93-,98-,99-,100-,101+/m0/s1
• InChIKey: MTPGUKDDJMWWBQ-FJFKYYDASA-O
• XLogP: 6.88
• TPSA: 439.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 58
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1933.33
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 162471539) is 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCCC(=N\CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)/C3=N\N)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is MTPGUKDDJMWWBQ-FJFKYYDASA-O. The full InChI is InChI=1S/C101H144F2N12O23/c1-10-20-92-137-86-63-76-77-62-79(102)78-61-74(116)36-39-98(78,5)100(77,103)84(117)64-99(76,6)101(86,138-92)85(118)66-135-75-32-30-73(31-33-75)110-95(124)69(4)109-97(126)93(68(2)3)112-96(125)81(111-89(121)38-46-128-50-54-132-58-60-134-56-52-130-48-43-108-87(119)34-35-91(123)114-65-72-23-15-14-21-70(72)28-29-71-22-16-17-26-82(71)114)25-18-19-40-106-90(122)67-136-83-27-13-11-12-24-80(94(83)113-104)105-42-47-129-51-55-133-59-57-131-53-49-127-45-37-88(120)107-41-44-115(7,8)9/h14-17,21-23,26,30-33,36,39,61,68-69,76-77,79,81,83-84,86,92-93,117H,10-13,18-20,24-25,27,34-35,37-38,40-60,62-67H2,1-9H3,(H8-,104,105,106,107,108,109,110,111,112,119,120,121,122,124,125,126)/p+1/t69-,76-,77-,79-,81+,83?,84-,86+,92?,93-,98-,99-,100-,101+/m0/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 1933.33 g/mol, XLogP of 6.88, 58 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[(2E)-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 162471539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).