[4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

C82H121N17O28P2S+2 — CID 126552039

IUPAC[4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILESCc1ccccc1NC(=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)[C@H](N)CSC3CC(=O)N(CC(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)C3=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C82H119N17O28P2S/c1-55-14-3-4-16-60(55)97-80(116)93-58-24-21-56(22-25-58)50-70(105)95-62(18-6-9-35-86-65(100)26-23-57-15-12-34-85-52-57)76(112)96-63(19-11-20-73(108)109)77(113)98-81(31-7-2-8-32-81)79(115)92-41-45-125-49-48-124-43-39-89-67(102)28-27-66(101)88-38-42-122-46-47-123-44-40-90-68(103)29-30-69(104)94-61(74(84)110)17-5-10-36-91-75(111)59(83)54-130-64-51-72(107)99(78(64)114)53-71(106)87-37-13-33-82(117,126-128(118)119)127-129(120)121/h3-4,12,14-16,21-26,34,52,59,61-64,117H,2,5-11,13,17-20,27-33,35-51,53-54,83H2,1H3,(H16-2,84,86,87,88,89,90,91,92,93,94,95,96,97,98,100,101,102,103,104,105,106,108,109,110,111,112,113,115,116,118,119,120,121)/p+2/b26-23+/t59-,61+,62+,63+,64?/m1/s1
InChIKeyLVYGCQXOGAPORO-LBNFQREVSA-P
MW1886.98 g/mol
LogP0.03
Rot. Bonds66

About [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

[4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (PubChem CID 126552039) has the molecular formula C82H121N17O28P2S+2 and a molecular weight of 1886.98 g/mol. Its IUPAC name is [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
PubChem CID126552039
Molecular FormulaC82H121N17O28P2S+2
Molecular Weight1886.98 g/mol
Exact Mass1885.78
IUPAC Name[4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILESCc1ccccc1NC(=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)[C@H](N)CSC3CC(=O)N(CC(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)C3=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C82H119N17O28P2S/c1-55-14-3-4-16-60(55)97-80(116)93-58-24-21-56(22-25-58)50-70(105)95-62(18-6-9-35-86-65(100)26-23-57-15-12-34-85-52-57)76(112)96-63(19-11-20-73(108)109)77(113)98-81(31-7-2-8-32-81)79(115)92-41-45-125-49-48-124-43-39-89-67(102)28-27-66(101)88-38-42-122-46-47-123-44-40-90-68(103)29-30-69(104)94-61(74(84)110)17-5-10-36-91-75(111)59(83)54-130-64-51-72(107)99(78(64)114)53-71(106)87-37-13-33-82(117,126-128(118)119)127-129(120)121/h3-4,12,14-16,21-26,34,52,59,61-64,117H,2,5-11,13,17-20,27-33,35-51,53-54,83H2,1H3,(H16-2,84,86,87,88,89,90,91,92,93,94,95,96,97,98,100,101,102,103,104,105,106,108,109,110,111,112,113,115,116,118,119,120,121)/p+2/b26-23+/t59-,61+,62+,63+,64?/m1/s1
InChIKeyLVYGCQXOGAPORO-LBNFQREVSA-P
XLogP0.03
TPSA668.12 Ų
H-Bond Donors19
H-Bond Acceptors28
Rotatable Bonds66
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.98
LogP ≤ 50.03
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1028

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'}

Analyze [4-[[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]-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-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (CID 126552039) is [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[[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]-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)[C@H](N)CSC3CC(=O)N(CC(=O)NCCCC(O)(O[P+](=O)O)O[P+](=O)O)C3=O)C(N)=O)CCCCC2)cc1.
What is the InChIKey of [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The InChIKey is LVYGCQXOGAPORO-LBNFQREVSA-P. The full InChI is InChI=1S/C82H119N17O28P2S/c1-55-14-3-4-16-60(55)97-80(116)93-58-24-21-56(22-25-58)50-70(105)95-62(18-6-9-35-86-65(100)26-23-57-15-12-34-85-52-57)76(112)96-63(19-11-20-73(108)109)77(113)98-81(31-7-2-8-32-81)79(115)92-41-45-125-49-48-124-43-39-89-67(102)28-27-66(101)88-38-42-122-46-47-123-44-40-90-68(103)29-30-69(104)94-61(74(84)110)17-5-10-36-91-75(111)59(83)54-130-64-51-72(107)99(78(64)114)53-71(106)87-37-13-33-82(117,126-128(118)119)127-129(120)121/h3-4,12,14-16,21-26,34,52,59,61-64,117H,2,5-11,13,17-20,27-33,35-51,53-54,83H2,1H3,(H16-2,84,86,87,88,89,90,91,92,93,94,95,96,97,98,100,101,102,103,104,105,106,108,109,110,111,112,113,115,116,118,119,120,121)/p+2/b26-23+/t59-,61+,62+,63+,64?/m1/s1.
What are the key properties of [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
[4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium has a molecular weight of 1886.98 g/mol, XLogP of 0.03, 66 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[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]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 126552039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).