6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

C103H146F2N12O26S — CID 161148907

About 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (PubChem CID 161148907) has the molecular formula C103H146F2N12O26S and a molecular weight of 2038.42 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
• PubChem CID: 161148907
• Molecular Formula: C103H146F2N12O26S
• Molecular Weight: 2038.42 g/mol
• Exact Mass: 2037.02
• IUPAC Name: 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
• 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)CCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCC/C(=N\CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C3=NN)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C103H146F2N12O26S/c1-6-18-93-142-88-65-77-78-64-80(104)79-63-76(119)38-41-100(79,4)102(78,105)87(121)66-101(77,5)103(88,143-93)86(120)35-30-70-28-33-74(34-29-70)112-96(126)83(25-16-43-111-99(106)129)114-98(128)94(69(2)3)115-97(127)82(113-90(123)40-47-134-51-55-138-59-61-140-57-53-136-49-45-110-89(122)36-37-92(125)117-67-73-21-11-10-19-71(73)31-32-72-20-12-13-26-84(72)117)24-14-15-42-109-91(124)68-141-85-27-9-7-8-23-81(95(85)116-107)108-44-48-135-52-56-139-60-58-137-54-50-133-46-39-75(118)22-17-62-144(130,131)132/h10-13,19-21,26,28-29,33-34,38,41,63,69,77-78,80,82-83,85,87-88,93-94,121H,6-9,14-18,22-25,27,30,35-37,39-40,42-62,64-68,107H2,1-5H3,(H,109,124)(H,110,122)(H,112,126)(H,113,123)(H,114,128)(H,115,127)(H3,106,111,129)(H,130,131,132)/b108-81+,116-95?/t77-,78-,80-,82+,83-,85?,87-,88+,93?,94-,100-,101-,102-,103+/m0/s1
• InChIKey: YRSQDGCYQATUNN-JQOWTLHZSA-N
• XLogP: 7.28
• TPSA: 528.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.42
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The IUPAC name of 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (CID 161148907) is 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

What is the SMILES notation for 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The canonical SMILES for 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid 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)CCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCC/C(=N\CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C3=NN)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The InChIKey is YRSQDGCYQATUNN-JQOWTLHZSA-N. The full InChI is InChI=1S/C103H146F2N12O26S/c1-6-18-93-142-88-65-77-78-64-80(104)79-63-76(119)38-41-100(79,4)102(78,105)87(121)66-101(77,5)103(88,143-93)86(120)35-30-70-28-33-74(34-29-70)112-96(126)83(25-16-43-111-99(106)129)114-98(128)94(69(2)3)115-97(127)82(113-90(123)40-47-134-51-55-138-59-61-140-57-53-136-49-45-110-89(122)36-37-92(125)117-67-73-21-11-10-19-71(73)31-32-72-20-12-13-26-84(72)117)24-14-15-42-109-91(124)68-141-85-27-9-7-8-23-81(95(85)116-107)108-44-48-135-52-56-139-60-58-137-54-50-133-46-39-75(118)22-17-62-144(130,131)132/h10-13,19-21,26,28-29,33-34,38,41,63,69,77-78,80,82-83,85,87-88,93-94,121H,6-9,14-18,22-25,27,30,35-37,39-40,42-62,64-68,107H2,1-5H3,(H,109,124)(H,110,122)(H,112,126)(H,113,123)(H,114,128)(H,115,127)(H3,106,111,129)(H,130,131,132)/b108-81+,116-95?/t77-,78-,80-,82+,83-,85?,87-,88+,93?,94-,100-,101-,102-,103+/m0/s1.

What are the key properties of 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid has a molecular weight of 2038.42 g/mol, XLogP of 7.28, 63 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[2-[[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)-5-(carbamoylamino)-1-[4-[3-[(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]-3-oxopropyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 161148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).