benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide

C93H113ClF4N7O24S4+ — CID 158572611

About benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide

benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide (PubChem CID 158572611) has the molecular formula C93H113ClF4N7O24S4+ and a molecular weight of 1952.66 g/mol. Its IUPAC name is benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide
• PubChem CID: 158572611
• Molecular Formula: C93H113ClF4N7O24S4+
• Molecular Weight: 1952.66 g/mol
• Exact Mass: 1950.63
• IUPAC Name: benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COc1c(F)c(F)c(C(=O)CCCN)c(F)c1F.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21.O=S(=O)=O
• InChI: InChI=1S/C53H65ClN4O13S3.C40H47F4N3O8.O3S/c1-52(2)42-36-40(55(29-11-33-72(62,63)64)30-12-34-73(65,66)67)22-24-43(42)56(32-13-35-74(68,69)70)45(52)25-20-38-15-10-16-39(51(38)54)21-26-46-53(3,4)50-41-17-8-7-14-37(41)19-23-44(50)57(46)31-9-5-6-18-49(61)71-58-47(59)27-28-48(58)60;1-40(2,3)55-38(51)46-20-11-10-17-27(31(50)24-53-37-35(43)33(41)32(34(42)36(37)44)29(48)18-12-19-45)22-30(49)28(21-25-13-6-4-7-14-25)47-39(52)54-23-26-15-8-5-9-16-26;1-4(2)3/h7-8,14,17,19-26,36H,5-6,9-13,15-16,18,27-35H2,1-4H3,(H2-,62,63,64,65,66,67,68,69,70);4-9,13-16,27-28H,10-12,17-24,45H2,1-3H3,(H,46,51)(H,47,52);/p+1/t;27-,28+;/m.1./s1
• InChIKey: HSGQZQFBSGHTKS-BLEZSCJBSA-O
• XLogP: 14.78
• TPSA: 450.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1952.66
LogP ≤ 5	14.78
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide?

The IUPAC name of benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide (CID 158572611) is benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide.

What is the SMILES notation for benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide?

The canonical SMILES for benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide is CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COc1c(F)c(F)c(C(=O)CCCN)c(F)c1F.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc21.O=S(=O)=O.

What is the InChIKey of benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide?

The InChIKey is HSGQZQFBSGHTKS-BLEZSCJBSA-O. The full InChI is InChI=1S/C53H65ClN4O13S3.C40H47F4N3O8.O3S/c1-52(2)42-36-40(55(29-11-33-72(62,63)64)30-12-34-73(65,66)67)22-24-43(42)56(32-13-35-74(68,69)70)45(52)25-20-38-15-10-16-39(51(38)54)21-26-46-53(3,4)50-41-17-8-7-14-37(41)19-23-44(50)57(46)31-9-5-6-18-49(61)71-58-47(59)27-28-48(58)60;1-40(2,3)55-38(51)46-20-11-10-17-27(31(50)24-53-37-35(43)33(41)32(34(42)36(37)44)29(48)18-12-19-45)22-30(49)28(21-25-13-6-4-7-14-25)47-39(52)54-23-26-15-8-5-9-16-26;1-4(2)3/h7-8,14,17,19-26,36H,5-6,9-13,15-16,18,27-35H2,1-4H3,(H2-,62,63,64,65,66,67,68,69,70);4-9,13-16,27-28H,10-12,17-24,45H2,1-3H3,(H,46,51)(H,47,52);/p+1/t;27-,28+;/m.1./s1.

What are the key properties of benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide?

benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide has a molecular weight of 1952.66 g/mol, XLogP of 14.78, 44 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,5R)-5-[2-[4-(4-aminobutanoyl)-2,3,5,6-tetrafluorophenoxy]acetyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]carbamate;3-[5-[bis(3-sulfopropyl)amino]-2-[2-[2-chloro-3-[2-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 158572611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).