2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid

C79H103F2N9O20S — CID 158895570

About 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid

2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid (PubChem CID 158895570) has the molecular formula C79H103F2N9O20S and a molecular weight of 1568.80 g/mol. Its IUPAC name is 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid
• PubChem CID: 158895570
• Molecular Formula: C79H103F2N9O20S
• Molecular Weight: 1568.80 g/mol
• Exact Mass: 1567.70
• IUPAC Name: 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic 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)COc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)NCCS(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C79H103F2N9O20S/c1-6-12-70-109-65-45-56-57-44-59(80)58-43-54(91)28-30-76(58,4)78(57,81)63(92)46-77(56,5)79(65,110-70)64(93)48-108-55-22-20-53(21-23-55)86-72(98)60(16-11-31-85-75(82)101)88-74(100)71(49(2)3)89-73(99)61(24-25-66(94)84-33-42-111(102)103)87-68(96)29-34-104-36-38-106-40-41-107-39-37-105-35-32-83-67(95)26-27-69(97)90-47-52-15-8-7-13-50(52)18-19-51-14-9-10-17-62(51)90/h7-10,13-15,17,20-23,28,30,43,49,56-57,59-61,63,65,70-71,92H,6,11-12,16,24-27,29,31-42,44-48H2,1-5H3,(H,83,95)(H,84,94)(H,86,98)(H,87,96)(H,88,100)(H,89,99)(H,102,103)(H3,82,85,101)/t56-,57-,59-,60-,61+,63-,65+,70?,71-,76-,77-,78-,79+/m0/s1
• InChIKey: JEUCMERBTHXOIJ-LOKNOJIOSA-N
• XLogP: 4.76
• TPSA: 406.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.80
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid?

The IUPAC name of 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid (CID 158895570) is 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid.

What is the SMILES notation for 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid?

The canonical SMILES for 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic 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)COc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)NCCS(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid?

The InChIKey is JEUCMERBTHXOIJ-LOKNOJIOSA-N. The full InChI is InChI=1S/C79H103F2N9O20S/c1-6-12-70-109-65-45-56-57-44-59(80)58-43-54(91)28-30-76(58,4)78(57,81)63(92)46-77(56,5)79(65,110-70)64(93)48-108-55-22-20-53(21-23-55)86-72(98)60(16-11-31-85-75(82)101)88-74(100)71(49(2)3)89-73(99)61(24-25-66(94)84-33-42-111(102)103)87-68(96)29-34-104-36-38-106-40-41-107-39-37-105-35-32-83-67(95)26-27-69(97)90-47-52-15-8-7-13-50(52)18-19-51-14-9-10-17-62(51)90/h7-10,13-15,17,20-23,28,30,43,49,56-57,59-61,63,65,70-71,92H,6,11-12,16,24-27,29,31-42,44-48H2,1-5H3,(H,83,95)(H,84,94)(H,86,98)(H,87,96)(H,88,100)(H,89,99)(H,102,103)(H3,82,85,101)/t56-,57-,59-,60-,61+,63-,65+,70?,71-,76-,77-,78-,79+/m0/s1.

What are the key properties of 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid?

2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid has a molecular weight of 1568.80 g/mol, XLogP of 4.76, 42 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[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]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]ethanesulfinic acid is sourced from PubChem (CID 158895570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).