[4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

C82H122N18O27P2+2 — CID 126552045

About [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

[4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (PubChem CID 126552045) has the molecular formula C82H122N18O27P2+2 and a molecular weight of 1853.92 g/mol. Its IUPAC name is [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
• PubChem CID: 126552045
• Molecular Formula: C82H122N18O27P2+2
• Molecular Weight: 1853.92 g/mol
• Exact Mass: 1852.82
• IUPAC Name: [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCn3cc(COC(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)nn3)C(N)=O)CCCCC2)cc1
• InChI: InChI=1S/C82H120N18O27P2/c1-58-16-3-4-18-63(58)96-79(114)92-61-27-24-59(25-28-61)54-73(107)94-65(20-6-11-39-86-68(102)29-26-60-17-14-37-84-55-60)76(111)95-66(21-13-23-74(108)109)77(112)97-81(34-8-2-9-35-81)78(113)90-44-49-124-53-52-123-47-42-88-70(104)31-30-69(103)87-41-46-121-50-51-122-48-43-89-71(105)32-33-72(106)93-64(75(83)110)19-5-10-38-85-67(101)22-7-12-45-100-56-62(98-99-100)57-125-80(115)91-40-15-36-82(116,126-128(117)118)127-129(119)120/h3-4,14,16-18,24-29,37,55-56,64-66,116H,2,5-13,15,19-23,30-36,38-54,57H2,1H3,(H16-2,83,85,86,87,88,89,90,91,92,93,94,95,96,97,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,117,118,119,120)/p+2/b29-26+/t64-,65-,66-/m0/s1
• InChIKey: RIQDMOXDGPQFDH-HVOBKZCCSA-P
• XLogP: 2.42
• TPSA: 644.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 67
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.92
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?

The IUPAC name of [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (CID 126552045) is [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.

What is the SMILES notation for [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?

The canonical SMILES for [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCn3cc(COC(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)nn3)C(N)=O)CCCCC2)cc1.

What is the InChIKey of [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?

The InChIKey is RIQDMOXDGPQFDH-HVOBKZCCSA-P. The full InChI is InChI=1S/C82H120N18O27P2/c1-58-16-3-4-18-63(58)96-79(114)92-61-27-24-59(25-28-61)54-73(107)94-65(20-6-11-39-86-68(102)29-26-60-17-14-37-84-55-60)76(111)95-66(21-13-23-74(108)109)77(112)97-81(34-8-2-9-35-81)78(113)90-44-49-124-53-52-123-47-42-88-70(104)31-30-69(103)87-41-46-121-50-51-122-48-43-89-71(105)32-33-72(106)93-64(75(83)110)19-5-10-38-85-67(101)22-7-12-45-100-56-62(98-99-100)57-125-80(115)91-40-15-36-82(116,126-128(117)118)127-129(119)120/h3-4,14,16-18,24-29,37,55-56,64-66,116H,2,5-13,15,19-23,30-36,38-54,57H2,1H3,(H16-2,83,85,86,87,88,89,90,91,92,93,94,95,96,97,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,117,118,119,120)/p+2/b29-26+/t64-,65-,66-/m0/s1.

What are the key properties of [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?

[4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium has a molecular weight of 1853.92 g/mol, XLogP of 2.42, 67 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[5-[[(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]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 126552045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).