[4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

C84H125N17O27P2S+2 — CID 89426046

IUPAC[4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILES[H]/N=C(/CCCSC1CC(=O)N(CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)C2(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c3cccnc3)NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)CCCCC2)C(N)=O)C1=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O
InChIInChI=1S/C84H123N17O27P2S/c1-58-15-3-4-17-62(58)99-82(117)95-61-26-23-59(24-27-61)55-74(108)97-64(19-6-10-38-89-68(102)28-25-60-16-12-37-87-57-60)78(113)98-65(20-11-22-76(110)111)79(114)100-83(34-7-2-8-35-83)81(116)94-44-49-126-53-52-125-47-42-92-70(104)30-29-69(103)91-41-46-123-50-51-124-48-43-93-71(105)31-32-73(107)96-63(77(86)112)18-5-9-39-90-72(106)33-45-101-75(109)56-66(80(101)115)131-54-13-21-67(85)88-40-14-36-84(118,127-129(119)120)128-130(121)122/h3-4,12,15-17,23-28,37,57,63-66,118H,2,5-11,13-14,18-22,29-36,38-56H2,1H3,(H17-2,85,86,88,89,90,91,92,93,94,95,96,97,98,99,100,102,103,104,105,106,107,108,110,111,112,113,114,116,117,119,120,121,122)/p+2/b28-25+/t63-,64-,65-,66?/m0/s1
InChIKeyULWDYDKVSXEOSK-WBFDLJGUSA-P
MW1899.03 g/mol
LogP2.32
Rot. Bonds68

About [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

[4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (PubChem CID 89426046) has the molecular formula C84H125N17O27P2S+2 and a molecular weight of 1899.03 g/mol. Its IUPAC name is [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
PubChem CID89426046
Molecular FormulaC84H125N17O27P2S+2
Molecular Weight1899.03 g/mol
Exact Mass1897.81
IUPAC Name[4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILES[H]/N=C(/CCCSC1CC(=O)N(CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)C2(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c3cccnc3)NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)CCCCC2)C(N)=O)C1=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O
InChIInChI=1S/C84H123N17O27P2S/c1-58-15-3-4-17-62(58)99-82(117)95-61-26-23-59(24-27-61)55-74(108)97-64(19-6-10-38-89-68(102)28-25-60-16-12-37-87-57-60)78(113)98-65(20-11-22-76(110)111)79(114)100-83(34-7-2-8-35-83)81(116)94-44-49-126-53-52-125-47-42-92-70(104)30-29-69(103)91-41-46-123-50-51-124-48-43-93-71(105)31-32-73(107)96-63(77(86)112)18-5-9-39-90-72(106)33-45-101-75(109)56-66(80(101)115)131-54-13-21-67(85)88-40-14-36-84(118,127-129(119)120)128-130(121)122/h3-4,12,15-17,23-28,37,57,63-66,118H,2,5-11,13-14,18-22,29-36,38-56H2,1H3,(H17-2,85,86,88,89,90,91,92,93,94,95,96,97,98,99,100,102,103,104,105,106,107,108,110,111,112,113,114,116,117,119,120,121,122)/p+2/b28-25+/t63-,64-,65-,66?/m0/s1
InChIKeyULWDYDKVSXEOSK-WBFDLJGUSA-P
XLogP2.32
TPSA648.88 Ų
H-Bond Donors19
H-Bond Acceptors27
Rotatable Bonds68
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.03
LogP ≤ 52.32
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1027

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (CID 89426046) is [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is [H]/N=C(/CCCSC1CC(=O)N(CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)C2(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c3cccnc3)NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)CCCCC2)C(N)=O)C1=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O.
What is the InChIKey of [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The InChIKey is ULWDYDKVSXEOSK-WBFDLJGUSA-P. The full InChI is InChI=1S/C84H123N17O27P2S/c1-58-15-3-4-17-62(58)99-82(117)95-61-26-23-59(24-27-61)55-74(108)97-64(19-6-10-38-89-68(102)28-25-60-16-12-37-87-57-60)78(113)98-65(20-11-22-76(110)111)79(114)100-83(34-7-2-8-35-83)81(116)94-44-49-126-53-52-125-47-42-92-70(104)30-29-69(103)91-41-46-123-50-51-124-48-43-93-71(105)31-32-73(107)96-63(77(86)112)18-5-9-39-90-72(106)33-45-101-75(109)56-66(80(101)115)131-54-13-21-67(85)88-40-14-36-84(118,127-129(119)120)128-130(121)122/h3-4,12,15-17,23-28,37,57,63-66,118H,2,5-11,13-14,18-22,29-36,38-56H2,1H3,(H17-2,85,86,88,89,90,91,92,93,94,95,96,97,98,99,100,102,103,104,105,106,107,108,110,111,112,113,114,116,117,119,120,121,122)/p+2/b28-25+/t63-,64-,65-,66?/m0/s1.
What are the key properties of [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
[4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium has a molecular weight of 1899.03 g/mol, XLogP of 2.32, 68 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[3-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanimidoylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 89426046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).