2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

C80H105F3N14O24S — CID 170937505

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (PubChem CID 170937505) has the molecular formula C80H105F3N14O24S and a molecular weight of 1735.85 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
• PubChem CID: 170937505
• Molecular Formula: C80H105F3N14O24S
• Molecular Weight: 1735.85 g/mol
• Exact Mass: 1734.71
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
• SMILES: C[C@H](NC(=O)CCc1cc(F)c(N2C(=O)C=CC2=O)cc1OCCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)O)C(=O)N[C@@H](C)C(=O)NCOCC(=O)[C@@]12O[C@H](c3sccc3F)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C80H105F3N14O24S/c1-45(74(116)84-44-118-43-57(100)80-58(120-76(121-80)73-52(81)24-27-122-73)30-51-50-19-18-48-29-49(98)23-25-77(48,3)79(50,83)56(99)32-78(51,80)4)86-75(117)46(2)85-59(101)20-17-47-28-53(82)54(97-61(103)21-22-62(97)104)31-55(47)119-26-15-16-60(102)87(5)33-63(105)88(6)34-64(106)89(7)35-65(107)90(8)36-66(108)91(9)37-67(109)92(10)38-68(110)93(11)39-69(111)94(12)40-70(112)95(13)41-71(113)96(14)42-72(114)115/h21-25,27-29,31,45-46,50-51,56,58,76,99H,15-20,26,30,32-44H2,1-14H3,(H,84,116)(H,85,101)(H,86,117)(H,114,115)/t45-,46-,50-,51-,56-,58+,76+,77-,78-,79-,80+/m0/s1
• InChIKey: VGFPKIOKONSVAD-XNEKTXEBSA-N
• XLogP: -1.28
• TPSA: 456.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1735.85
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (CID 170937505) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid is C[C@H](NC(=O)CCc1cc(F)c(N2C(=O)C=CC2=O)cc1OCCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)O)C(=O)N[C@@H](C)C(=O)NCOCC(=O)[C@@]12O[C@H](c3sccc3F)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The InChIKey is VGFPKIOKONSVAD-XNEKTXEBSA-N. The full InChI is InChI=1S/C80H105F3N14O24S/c1-45(74(116)84-44-118-43-57(100)80-58(120-76(121-80)73-52(81)24-27-122-73)30-51-50-19-18-48-29-49(98)23-25-77(48,3)79(50,83)56(99)32-78(51,80)4)86-75(117)46(2)85-59(101)20-17-47-28-53(82)54(97-61(103)21-22-62(97)104)31-55(47)119-26-15-16-60(102)87(5)33-63(105)88(6)34-64(106)89(7)35-65(107)90(8)36-66(108)91(9)37-67(109)92(10)38-68(110)93(11)39-69(111)94(12)40-70(112)95(13)41-71(113)96(14)42-72(114)115/h21-25,27-29,31,45-46,50-51,56,58,76,99H,15-20,26,30,32-44H2,1-14H3,(H,84,116)(H,85,101)(H,86,117)(H,114,115)/t45-,46-,50-,51-,56-,58+,76+,77-,78-,79-,80+/m0/s1.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid has a molecular weight of 1735.85 g/mol, XLogP of -1.28, 39 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-4-fluoro-2-[3-[[(2S)-1-[[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-6-(3-fluorothiophen-2-yl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 170937505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).