2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

C92H117F3N16O25 — CID 174193758

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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 174193758) has the molecular formula C92H117F3N16O25 and a molecular weight of 1904.03 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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: 174193758
• Molecular Formula: C92H117F3N16O25
• Molecular Weight: 1904.03 g/mol
• Exact Mass: 1902.83
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(F)c5)O[C@@]4(C(=O)COCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4OCCCC(=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@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C92H117F3N16O25/c1-55-30-31-89(2)63(33-55)64(94)37-62-61-38-69-92(90(61,3)39-67(112)91(62,89)95,136-88(135-69)58-21-17-22-59(93)35-58)68(113)53-133-54-99-72(116)41-98-87(132)65(34-56-19-15-14-16-20-56)100-73(117)42-97-71(115)40-96-70(114)27-25-57-24-26-60(111-75(119)28-29-76(111)120)36-66(57)134-32-18-23-74(118)101(4)43-77(121)102(5)44-78(122)103(6)45-79(123)104(7)46-80(124)105(8)47-81(125)106(9)48-82(126)107(10)49-83(127)108(11)50-84(128)109(12)51-85(129)110(13)52-86(130)131/h14-17,19-22,24,26,28-31,33,35-36,61-62,64-65,67,69,88,112H,1,18,23,25,27,32,34,37-54H2,2-13H3,(H,96,114)(H,97,115)(H,98,132)(H,99,116)(H,100,117)(H,130,131)/t61-,62-,64-,65-,67-,69+,88+,89-,90-,91-,92+/m0/s1
• InChIKey: HXDZDHNWYCWESO-JZWFDKMUSA-N
• XLogP: -1.48
• TPSA: 497.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.03
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	7
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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (CID 174193758) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(F)c5)O[C@@]4(C(=O)COCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4OCCCC(=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@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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 HXDZDHNWYCWESO-JZWFDKMUSA-N. The full InChI is InChI=1S/C92H117F3N16O25/c1-55-30-31-89(2)63(33-55)64(94)37-62-61-38-69-92(90(61,3)39-67(112)91(62,89)95,136-88(135-69)58-21-17-22-59(93)35-58)68(113)53-133-54-99-72(116)41-98-87(132)65(34-56-19-15-14-16-20-56)100-73(117)42-97-71(115)40-96-70(114)27-25-57-24-26-60(111-75(119)28-29-76(111)120)36-66(57)134-32-18-23-74(118)101(4)43-77(121)102(5)44-78(122)103(6)45-79(123)104(7)46-80(124)105(8)47-81(125)106(9)48-82(126)107(10)49-83(127)108(11)50-84(128)109(12)51-85(129)110(13)52-86(130)131/h14-17,19-22,24,26,28-31,33,35-36,61-62,64-65,67,69,88,112H,1,18,23,25,27,32,34,37-54H2,2-13H3,(H,96,114)(H,97,115)(H,98,132)(H,99,116)(H,100,117)(H,130,131)/t61-,62-,64-,65-,67-,69+,88+,89-,90-,91-,92+/m0/s1.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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 1904.03 g/mol, XLogP of -1.48, 45 rotatable bonds, 7 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-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)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 174193758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).