1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate

C59H67N8O16S+ — CID 91407510

IUPAC1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCNC(=O)CCCCNC(=O)C(CSOOO)NC(=O)[C@H]1CCCN1C1=C(C=C2N(C)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C59H66N8O16S/c1-35(80-57(72)81-37-24-22-36(23-25-37)66(73)74)38-30-48(78-8)49(33-47(38)67(75)76)79-29-27-60-52(68)21-13-14-26-61-55(70)43(34-84-83-82-77)62-56(71)46-20-15-28-65(46)53-39(31-50-58(2,3)41-16-9-11-18-44(41)63(50)6)54(69)40(53)32-51-59(4,5)42-17-10-12-19-45(42)64(51)7/h9-12,16-19,22-25,30-33,35,43,46H,13-15,20-21,26-29,34H2,1-8H3,(H3-,60,61,62,68,70,71,77)/p+1/t35?,43?,46-/m1/s1
InChIKeyTXFZYFBVRNFBCT-DYFZAPDUSA-O
MW1176.29 g/mol
LogP8.37
Rot. Bonds25

About 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate

1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate (PubChem CID 91407510) has the molecular formula C59H67N8O16S+ and a molecular weight of 1176.29 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate
PubChem CID91407510
Molecular FormulaC59H67N8O16S+
Molecular Weight1176.29 g/mol
Exact Mass1175.44
IUPAC Name1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCNC(=O)CCCCNC(=O)C(CSOOO)NC(=O)[C@H]1CCCN1C1=C(C=C2N(C)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C59H66N8O16S/c1-35(80-57(72)81-37-24-22-36(23-25-37)66(73)74)38-30-48(78-8)49(33-47(38)67(75)76)79-29-27-60-52(68)21-13-14-26-61-55(70)43(34-84-83-82-77)62-56(71)46-20-15-28-65(46)53-39(31-50-58(2,3)41-16-9-11-18-44(41)63(50)6)54(69)40(53)32-51-59(4,5)42-17-10-12-19-45(42)64(51)7/h9-12,16-19,22-25,30-33,35,43,46H,13-15,20-21,26-29,34H2,1-8H3,(H3-,60,61,62,68,70,71,77)/p+1/t35?,43?,46-/m1/s1
InChIKeyTXFZYFBVRNFBCT-DYFZAPDUSA-O
XLogP8.37
TPSA292.82 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.29
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate (CID 91407510) is 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate is COc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCNC(=O)CCCCNC(=O)C(CSOOO)NC(=O)[C@H]1CCCN1C1=C(C=C2N(C)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C.
What is the InChIKey of 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
The InChIKey is TXFZYFBVRNFBCT-DYFZAPDUSA-O. The full InChI is InChI=1S/C59H66N8O16S/c1-35(80-57(72)81-37-24-22-36(23-25-37)66(73)74)38-30-48(78-8)49(33-47(38)67(75)76)79-29-27-60-52(68)21-13-14-26-61-55(70)43(34-84-83-82-77)62-56(71)46-20-15-28-65(46)53-39(31-50-58(2,3)41-16-9-11-18-44(41)63(50)6)54(69)40(53)32-51-59(4,5)42-17-10-12-19-45(42)64(51)7/h9-12,16-19,22-25,30-33,35,43,46H,13-15,20-21,26-29,34H2,1-8H3,(H3-,60,61,62,68,70,71,77)/p+1/t35?,43?,46-/m1/s1.
What are the key properties of 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate has a molecular weight of 1176.29 g/mol, XLogP of 8.37, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-[2-[5-[[2-[[(2R)-1-[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]pyrrolidine-2-carbonyl]amino]-3-(trioxidanylsulfanyl)propanoyl]amino]pentanoylamino]ethoxy]phenyl]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 91407510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).