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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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

C86H111FN14O24S — CID 174348774

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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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 174348774) has the molecular formula C86H111FN14O24S and a molecular weight of 1775.97 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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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: 174348774
• Molecular Formula: C86H111FN14O24S
• Molecular Weight: 1775.97 g/mol
• Exact Mass: 1774.76
• 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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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)Nc1cccc(Cc2csc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2)c1
• InChI: InChI=1S/C86H111FN14O24S/c1-49(81(121)89-50(2)82(122)90-55-18-15-17-51(30-55)29-52-31-63(126-48-52)83-124-65-34-58-57-22-21-54-33-56(103)26-27-84(54,3)80(57)61(104)36-85(58,4)86(65,125-83)64(105)47-102)88-66(106)23-20-53-32-59(87)60(101-68(108)24-25-69(101)109)35-62(53)123-28-16-19-67(107)91(5)37-70(110)92(6)38-71(111)93(7)39-72(112)94(8)40-73(113)95(9)41-74(114)96(10)42-75(115)97(11)43-76(116)98(12)44-77(117)99(13)45-78(118)100(14)46-79(119)120/h15,17-18,24-27,30-33,35,48-50,57-58,61,65,80,83,102,104H,16,19-23,28-29,34,36-47H2,1-14H3,(H,88,106)(H,89,121)(H,90,122)(H,119,120)/t49-,50-,57-,58-,61-,65+,80+,83+,84-,85-,86+/m0/s1
• InChIKey: BSXQWRUWRXGGOS-ROIQEITFSA-N
• XLogP: -0.08
• TPSA: 467.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.97
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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 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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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 174348774) 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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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)Nc1cccc(Cc2csc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2)c1.

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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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 BSXQWRUWRXGGOS-ROIQEITFSA-N. The full InChI is InChI=1S/C86H111FN14O24S/c1-49(81(121)89-50(2)82(122)90-55-18-15-17-51(30-55)29-52-31-63(126-48-52)83-124-65-34-58-57-22-21-54-33-56(103)26-27-84(54,3)80(57)61(104)36-85(58,4)86(65,125-83)64(105)47-102)88-66(106)23-20-53-32-59(87)60(101-68(108)24-25-69(101)109)35-62(53)123-28-16-19-67(107)91(5)37-70(110)92(6)38-71(111)93(7)39-72(112)94(8)40-73(113)95(9)41-74(114)96(10)42-75(115)97(11)43-76(116)98(12)44-77(117)99(13)45-78(118)100(14)46-79(119)120/h15,17-18,24-27,30-33,35,48-50,57-58,61,65,80,83,102,104H,16,19-23,28-29,34,36-47H2,1-14H3,(H,88,106)(H,89,121)(H,90,122)(H,119,120)/t49-,50-,57-,58-,61-,65+,80+,83+,84-,85-,86+/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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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 1775.97 g/mol, XLogP of -0.08, 39 rotatable bonds, 6 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-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-3-yl]methyl]anilino]-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 174348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).