4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

C53H66F2N4O12S2 — CID 134491870

About 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (PubChem CID 134491870) has the molecular formula C53H66F2N4O12S2 and a molecular weight of 1053.26 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• PubChem CID: 134491870
• Molecular Formula: C53H66F2N4O12S2
• Molecular Weight: 1053.26 g/mol
• Exact Mass: 1052.41
• IUPAC Name: 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• SMILES: CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc(Sc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C53H66F2N4O12S2/c1-7-8-10-28(2)72-40(25-45(65)66)48(69)56-20-18-44(64)57-29(3)46(67)58-30(4)47(68)59-32-11-9-12-35(21-32)73-34-15-13-31(14-16-34)49-70-43-24-36-37-23-39(54)38-22-33(61)17-19-50(38,5)52(37,55)41(62)26-51(36,6)53(43,71-49)42(63)27-60/h9,11-17,19,21-22,28-30,36-37,39-41,43,49,60,62H,7-8,10,18,20,23-27H2,1-6H3,(H,56,69)(H,57,64)(H,58,67)(H,59,68)(H,65,66)/t28?,29-,30-,36?,37-,39-,40?,41-,43+,49+,50-,51-,52-,53+/m0/s1
• InChIKey: YYDPUTNCPIYVFF-UBGQFKISSA-N
• XLogP: 6.09
• TPSA: 246.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.26
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (CID 134491870) is 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is CCCCC(C)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc(Sc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The InChIKey is YYDPUTNCPIYVFF-UBGQFKISSA-N. The full InChI is InChI=1S/C53H66F2N4O12S2/c1-7-8-10-28(2)72-40(25-45(65)66)48(69)56-20-18-44(64)57-29(3)46(67)58-30(4)47(68)59-32-11-9-12-35(21-32)73-34-15-13-31(14-16-34)49-70-43-24-36-37-23-39(54)38-22-33(61)17-19-50(38,5)52(37,55)41(62)26-51(36,6)53(43,71-49)42(63)27-60/h9,11-17,19,21-22,28-30,36-37,39-41,43,49,60,62H,7-8,10,18,20,23-27H2,1-6H3,(H,56,69)(H,57,64)(H,58,67)(H,59,68)(H,65,66)/t28?,29-,30-,36?,37-,39-,40?,41-,43+,49+,50-,51-,52-,53+/m0/s1.

What are the key properties of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid has a molecular weight of 1053.26 g/mol, XLogP of 6.09, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 134491870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).