[5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium

C83H123N17O25PS+ — CID 126552123

IUPAC[5-[[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]-2-hydroxypentan-2-yl]oxy-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(C)(O)O[P+](=O)O)C3=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C83H122N17O25PS/c1-56-15-4-5-17-61(56)98-81(117)94-59-25-22-57(23-26-59)51-71(106)96-63(19-7-10-36-87-66(101)27-24-58-16-13-35-86-53-58)77(113)97-64(20-12-21-74(109)110)78(114)99-83(33-8-3-9-34-83)80(116)93-42-46-124-50-49-123-44-40-90-68(103)29-28-67(102)89-39-43-121-47-48-122-45-41-91-69(104)30-31-70(105)95-62(75(85)111)18-6-11-37-92-76(112)60(84)55-127-65-52-73(108)100(79(65)115)54-72(107)88-38-14-32-82(2,118)125-126(119)120/h4-5,13,15-17,22-27,35,53,60,62-65,118H,3,6-12,14,18-21,28-34,36-52,54-55,84H2,1-2H3,(H16-,85,87,88,89,90,91,92,93,94,95,96,97,98,99,101,102,103,104,105,106,107,109,110,111,112,113,114,116,117,119,120)/p+1/b27-24+/t60-,62+,63+,64+,65?,82?/m1/s1
InChIKeyRRVHFPHAIYGHPP-BTNAWTRZSA-O
MW1822.03 g/mol
LogP0.43
Rot. Bonds64

About [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium

[5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium (PubChem CID 126552123) has the molecular formula C83H123N17O25PS+ and a molecular weight of 1822.03 g/mol. Its IUPAC name is [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium
PubChem CID126552123
Molecular FormulaC83H123N17O25PS+
Molecular Weight1822.03 g/mol
Exact Mass1820.83
IUPAC Name[5-[[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]-2-hydroxypentan-2-yl]oxy-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(C)(O)O[P+](=O)O)C3=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C83H122N17O25PS/c1-56-15-4-5-17-61(56)98-81(117)94-59-25-22-57(23-26-59)51-71(106)96-63(19-7-10-36-87-66(101)27-24-58-16-13-35-86-53-58)77(113)97-64(20-12-21-74(109)110)78(114)99-83(33-8-3-9-34-83)80(116)93-42-46-124-50-49-123-44-40-90-68(103)29-28-67(102)89-39-43-121-47-48-122-45-41-91-69(104)30-31-70(105)95-62(75(85)111)18-6-11-37-92-76(112)60(84)55-127-65-52-73(108)100(79(65)115)54-72(107)88-38-14-32-82(2,118)125-126(119)120/h4-5,13,15-17,22-27,35,53,60,62-65,118H,3,6-12,14,18-21,28-34,36-52,54-55,84H2,1-2H3,(H16-,85,87,88,89,90,91,92,93,94,95,96,97,98,99,101,102,103,104,105,106,107,109,110,111,112,113,114,116,117,119,120)/p+1/b27-24+/t60-,62+,63+,64+,65?,82?/m1/s1
InChIKeyRRVHFPHAIYGHPP-BTNAWTRZSA-O
XLogP0.43
TPSA621.59 Ų
H-Bond Donors18
H-Bond Acceptors26
Rotatable Bonds64
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.03
LogP ≤ 50.43
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1026

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 [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium (CID 126552123) is [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [5-[[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]-2-hydroxypentan-2-yl]oxy-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(C)(O)O[P+](=O)O)C3=O)C(N)=O)CCCCC2)cc1.
What is the InChIKey of [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is RRVHFPHAIYGHPP-BTNAWTRZSA-O. The full InChI is InChI=1S/C83H122N17O25PS/c1-56-15-4-5-17-61(56)98-81(117)94-59-25-22-57(23-26-59)51-71(106)96-63(19-7-10-36-87-66(101)27-24-58-16-13-35-86-53-58)77(113)97-64(20-12-21-74(109)110)78(114)99-83(33-8-3-9-34-83)80(116)93-42-46-124-50-49-123-44-40-90-68(103)29-28-67(102)89-39-43-121-47-48-122-45-41-91-69(104)30-31-70(105)95-62(75(85)111)18-6-11-37-92-76(112)60(84)55-127-65-52-73(108)100(79(65)115)54-72(107)88-38-14-32-82(2,118)125-126(119)120/h4-5,13,15-17,22-27,35,53,60,62-65,118H,3,6-12,14,18-21,28-34,36-52,54-55,84H2,1-2H3,(H16-,85,87,88,89,90,91,92,93,94,95,96,97,98,99,101,102,103,104,105,106,107,109,110,111,112,113,114,116,117,119,120)/p+1/b27-24+/t60-,62+,63+,64+,65?,82?/m1/s1.
What are the key properties of [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium?
[5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1822.03 g/mol, XLogP of 0.43, 64 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[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]-2-hydroxypentan-2-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 126552123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).