[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

C84H119F2N9O26 — CID 160967273

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (PubChem CID 160967273) has the molecular formula C84H119F2N9O26 and a molecular weight of 1708.91 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
• PubChem CID: 160967273
• Molecular Formula: C84H119F2N9O26
• Molecular Weight: 1708.91 g/mol
• Exact Mass: 1707.82
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
• SMILES: CCCC1O[C@]2(C(=O)COC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC4CCCCCc5c4nnn5[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@@](C)(C[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@@]32C)O1
• InChI: InChI=1S/C84H119F2N9O26/c1-7-14-69-120-82(6)43-58-56-42-59(85)57-41-54(97)25-27-80(57,4)83(56,86)64(100)44-81(58,5)84(82,121-69)65(101)47-118-79(111)117-46-50-19-21-53(22-20-50)90-75(108)52(16-13-29-89-78(87)110)40-61(99)70(49(2)3)91-76(109)51(39-55(98)26-31-112-33-35-114-37-38-115-36-34-113-32-30-94-67(103)23-24-68(94)104)15-11-12-28-88-66(102)48-116-62-18-10-8-9-17-60-71(62)92-93-95(60)77-74(107)73(106)72(105)63(45-96)119-77/h19-25,27,41,49,51-52,56,58-59,62-64,69-70,72-74,77,96,100,105-107H,7-18,26,28-40,42-48H2,1-6H3,(H,88,102)(H,90,108)(H,91,109)(H3,87,89,110)/t51-,52+,56-,58-,59-,62?,63+,64-,69?,70-,72-,73-,74+,77+,80-,81-,82+,83-,84-/m0/s1
• InChIKey: SXUCLRNYHQHJKB-BLZACTDISA-N
• XLogP: 4.29
• TPSA: 489.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 46
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.91
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (CID 160967273) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is CCCC1O[C@]2(C(=O)COC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC4CCCCCc5c4nnn5[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@@](C)(C[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@@]32C)O1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The InChIKey is SXUCLRNYHQHJKB-BLZACTDISA-N. The full InChI is InChI=1S/C84H119F2N9O26/c1-7-14-69-120-82(6)43-58-56-42-59(85)57-41-54(97)25-27-80(57,4)83(56,86)64(100)44-81(58,5)84(82,121-69)65(101)47-118-79(111)117-46-50-19-21-53(22-20-50)90-75(108)52(16-13-29-89-78(87)110)40-61(99)70(49(2)3)91-76(109)51(39-55(98)26-31-112-33-35-114-37-38-115-36-34-113-32-30-94-67(103)23-24-68(94)104)15-11-12-28-88-66(102)48-116-62-18-10-8-9-17-60-71(62)92-93-95(60)77-74(107)73(106)72(105)63(45-96)119-77/h19-25,27,41,49,51-52,56,58-59,62-64,69-70,72-74,77,96,100,105-107H,7-18,26,28-40,42-48H2,1-6H3,(H,88,102)(H,90,108)(H,91,109)(H3,87,89,110)/t51-,52+,56-,58-,59-,62?,63+,64-,69?,70-,72-,73-,74+,77+,80-,81-,82+,83-,84-/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate has a molecular weight of 1708.91 g/mol, XLogP of 4.29, 46 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2S)-6-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-[4-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-4,9,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is sourced from PubChem (CID 160967273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).