methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate

C58H75N8O10+ — CID 56601493

IUPACmethyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate
SMILESC=CC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N1CCc2c(OCC(=O)OC)ccc([N+](=O)[O-])c21)C(=O)NCCCNC(=O)CCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C58H74N8O10/c1-8-50(67)59-34-17-9-11-28-52(69)62-43(29-32-53(70)65-38-33-40-47(76-39-54(71)75-7)31-30-46(55(40)65)66(73)74)56(72)61-36-20-35-60-51(68)27-12-10-18-37-64-45-24-16-14-22-42(45)58(4,5)49(64)26-19-25-48-57(2,3)41-21-13-15-23-44(41)63(48)6/h8,13-16,19,21-26,30-31,43H,1,9-12,17-18,20,27-29,32-39H2,2-7H3,(H3-,59,60,61,62,67,68,69,72)/p+1/t43-/m0/s1
InChIKeyXFGPSMHWZJDZOP-QLKFWGTOSA-O
MW1044.28 g/mol
LogP7.29
Rot. Bonds28

About methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate

methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate (PubChem CID 56601493) has the molecular formula C58H75N8O10+ and a molecular weight of 1044.28 g/mol. Its IUPAC name is methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate
PubChem CID56601493
Molecular FormulaC58H75N8O10+
Molecular Weight1044.28 g/mol
Exact Mass1043.56
IUPAC Namemethyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate
SMILESC=CC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N1CCc2c(OCC(=O)OC)ccc([N+](=O)[O-])c21)C(=O)NCCCNC(=O)CCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C58H74N8O10/c1-8-50(67)59-34-17-9-11-28-52(69)62-43(29-32-53(70)65-38-33-40-47(76-39-54(71)75-7)31-30-46(55(40)65)66(73)74)56(72)61-36-20-35-60-51(68)27-12-10-18-37-64-45-24-16-14-22-42(45)58(4,5)49(64)26-19-25-48-57(2,3)41-21-13-15-23-44(41)63(48)6/h8,13-16,19,21-26,30-31,43H,1,9-12,17-18,20,27-29,32-39H2,2-7H3,(H3-,59,60,61,62,67,68,69,72)/p+1/t43-/m0/s1
InChIKeyXFGPSMHWZJDZOP-QLKFWGTOSA-O
XLogP7.29
TPSA221.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.28
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

Analyze methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate (CID 56601493) is methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate is C=CC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N1CCc2c(OCC(=O)OC)ccc([N+](=O)[O-])c21)C(=O)NCCCNC(=O)CCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate?
The InChIKey is XFGPSMHWZJDZOP-QLKFWGTOSA-O. The full InChI is InChI=1S/C58H74N8O10/c1-8-50(67)59-34-17-9-11-28-52(69)62-43(29-32-53(70)65-38-33-40-47(76-39-54(71)75-7)31-30-46(55(40)65)66(73)74)56(72)61-36-20-35-60-51(68)27-12-10-18-37-64-45-24-16-14-22-42(45)58(4,5)49(64)26-19-25-48-57(2,3)41-21-13-15-23-44(41)63(48)6/h8,13-16,19,21-26,30-31,43H,1,9-12,17-18,20,27-29,32-39H2,2-7H3,(H3-,59,60,61,62,67,68,69,72)/p+1/t43-/m0/s1.
What are the key properties of methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate?
methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate has a molecular weight of 1044.28 g/mol, XLogP of 7.29, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4S)-5-[3-[6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]propylamino]-5-oxo-4-[6-(prop-2-enoylamino)hexanoylamino]pentanoyl]-7-nitro-2,3-dihydroindol-4-yl]oxy]acetate is sourced from PubChem (CID 56601493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).