[1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium

C85H127N17O25PS+ — CID 89426030

About [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium

[1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium (PubChem CID 89426030) has the molecular formula C85H127N17O25PS+ and a molecular weight of 1850.09 g/mol. Its IUPAC name is [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 89426030
• Molecular Formula: C85H127N17O25PS+
• Molecular Weight: 1850.09 g/mol
• Exact Mass: 1848.86
• IUPAC Name: [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium
• SMILES: CCCC(O)(CCCNC(=O)CN1C(=O)CC(SC[C@@H](N)C(=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)O[P+](=O)O
• InChI: InChI=1S/C85H126N17O25PS/c1-3-33-85(120,127-128(121)122)36-15-40-90-74(109)56-102-75(110)54-67(81(102)117)129-57-62(86)78(114)94-39-12-7-19-64(77(87)113)97-72(107)32-31-71(106)93-43-47-124-50-49-123-45-41-91-69(104)29-30-70(105)92-42-46-125-51-52-126-48-44-95-82(118)84(34-9-4-10-35-84)101-80(116)66(21-13-22-76(111)112)99-79(115)65(20-8-11-38-89-68(103)28-25-60-17-14-37-88-55-60)98-73(108)53-59-23-26-61(27-24-59)96-83(119)100-63-18-6-5-16-58(63)2/h5-6,14,16-18,23-28,37,55,62,64-67,120H,3-4,7-13,15,19-22,29-36,38-54,56-57,86H2,1-2H3,(H16-,87,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,111,112,113,114,115,116,118,119,121,122)/p+1/b28-25+/t62-,64+,65+,66+,67?,85?/m1/s1
• InChIKey: SQQFLZYRLGAWQW-FUDJRSJCSA-O
• XLogP: 1.21
• TPSA: 621.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 66
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.09
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium (CID 89426030) is [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium is CCCC(O)(CCCNC(=O)CN1C(=O)CC(SC[C@@H](N)C(=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)O[P+](=O)O.

What is the InChIKey of [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is SQQFLZYRLGAWQW-FUDJRSJCSA-O. The full InChI is InChI=1S/C85H126N17O25PS/c1-3-33-85(120,127-128(121)122)36-15-40-90-74(109)56-102-75(110)54-67(81(102)117)129-57-62(86)78(114)94-39-12-7-19-64(77(87)113)97-72(107)32-31-71(106)93-43-47-124-50-49-123-45-41-91-69(104)29-30-70(105)92-42-46-125-51-52-126-48-44-95-82(118)84(34-9-4-10-35-84)101-80(116)66(21-13-22-76(111)112)99-79(115)65(20-8-11-38-89-68(103)28-25-60-17-14-37-88-55-60)98-73(108)53-59-23-26-61(27-24-59)96-83(119)100-63-18-6-5-16-58(63)2/h5-6,14,16-18,23-28,37,55,62,64-67,120H,3-4,7-13,15,19-22,29-36,38-54,56-57,86H2,1-2H3,(H16-,87,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,111,112,113,114,115,116,118,119,121,122)/p+1/b28-25+/t62-,64+,65+,66+,67?,85?/m1/s1.

What are the key properties of [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium?

[1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1850.09 g/mol, XLogP of 1.21, 66 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[3-[(2S)-2-amino-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-hydroxyheptan-4-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 89426030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).