(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane

C182H245IN36O51S4 — CID 158188506

IUPAC(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane
SMILESC.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)s1.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=O)c3ccc(I)cc3)nn2)s1.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=S)Cc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nn2)s1
InChIInChI=1S/C68H91N13O19S2.C59H83N13O18S.C54H67IN10O14S.CH4/c1-44-74-76-67(102-44)73-57(84)10-5-7-49-39-81(77-75-49)26-4-3-9-54(70-59(86)38-56(66(97)98)72-60(87)37-55(65(95)96)71-58(85)23-24-68(2,47-15-19-51(82)20-16-47)48-17-21-52(83)22-18-48)64(94)69-25-32-100-34-33-99-31-6-8-53(101)36-46-13-11-45(12-14-46)35-50-40-79(42-62(90)91)28-27-78(41-61(88)89)29-30-80(50)43-63(92)93;1-39-65-67-58(91-39)64-49(76)10-5-7-42-35-72(68-66-42)22-4-3-9-46(55(84)60-21-30-90-32-31-89-29-6-8-45(75)36-69-23-25-70(37-53(80)81)27-28-71(26-24-69)38-54(82)83)61-51(78)34-48(57(87)88)63-52(79)33-47(56(85)86)62-50(77)19-20-59(2,40-11-15-43(73)16-12-40)41-13-17-44(74)18-14-41;1-34-61-63-53(80-34)60-46(69)10-5-7-39-33-65(64-62-39)26-4-3-8-42(50(73)56-25-28-79-30-29-78-27-6-9-45(68)35-11-17-38(55)18-12-35)57-48(71)32-44(52(76)77)59-49(72)31-43(51(74)75)58-47(70)23-24-54(2,36-13-19-40(66)20-14-36)37-15-21-41(67)22-16-37;/h11-22,39,50,54-56,82-83H,3-10,23-38,40-43H2,1-2H3,(H,69,94)(H,70,86)(H,71,85)(H,72,87)(H,88,89)(H,90,91)(H,92,93)(H,95,96)(H,97,98)(H,73,76,84);11-18,35,46-48,73-74H,3-10,19-34,36-38H2,1-2H3,(H,60,84)(H,61,78)(H,62,77)(H,63,79)(H,80,81)(H,82,83)(H,85,86)(H,87,88)(H,64,67,76);11-22,33,42-44,66-67H,3-10,23-32H2,1-2H3,(H,56,73)(H,57,71)(H,58,70)(H,59,72)(H,74,75)(H,76,77)(H,60,63,69);1H4/t50?,54-,55-,56-;46-,47-,48-;42-,43-,44-;/m000./s1
InChIKeyFZLHEJSDQCUQFM-MJEIUWTNSA-N
MW4008.33 g/mol
LogP8.78
Rot. Bonds122

About (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane

(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane (PubChem CID 158188506) has the molecular formula C182H245IN36O51S4 and a molecular weight of 4008.33 g/mol. Its IUPAC name is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane.

Molecular Properties

Compound Name(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane
PubChem CID158188506
Molecular FormulaC182H245IN36O51S4
Molecular Weight4008.33 g/mol
Exact Mass4005.56
IUPAC Name(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane
SMILESC.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)s1.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=O)c3ccc(I)cc3)nn2)s1.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=S)Cc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nn2)s1
InChIInChI=1S/C68H91N13O19S2.C59H83N13O18S.C54H67IN10O14S.CH4/c1-44-74-76-67(102-44)73-57(84)10-5-7-49-39-81(77-75-49)26-4-3-9-54(70-59(86)38-56(66(97)98)72-60(87)37-55(65(95)96)71-58(85)23-24-68(2,47-15-19-51(82)20-16-47)48-17-21-52(83)22-18-48)64(94)69-25-32-100-34-33-99-31-6-8-53(101)36-46-13-11-45(12-14-46)35-50-40-79(42-62(90)91)28-27-78(41-61(88)89)29-30-80(50)43-63(92)93;1-39-65-67-58(91-39)64-49(76)10-5-7-42-35-72(68-66-42)22-4-3-9-46(55(84)60-21-30-90-32-31-89-29-6-8-45(75)36-69-23-25-70(37-53(80)81)27-28-71(26-24-69)38-54(82)83)61-51(78)34-48(57(87)88)63-52(79)33-47(56(85)86)62-50(77)19-20-59(2,40-11-15-43(73)16-12-40)41-13-17-44(74)18-14-41;1-34-61-63-53(80-34)60-46(69)10-5-7-39-33-65(64-62-39)26-4-3-8-42(50(73)56-25-28-79-30-29-78-27-6-9-45(68)35-11-17-38(55)18-12-35)57-48(71)32-44(52(76)77)59-49(72)31-43(51(74)75)58-47(70)23-24-54(2,36-13-19-40(66)20-14-36)37-15-21-41(67)22-16-37;/h11-22,39,50,54-56,82-83H,3-10,23-38,40-43H2,1-2H3,(H,69,94)(H,70,86)(H,71,85)(H,72,87)(H,88,89)(H,90,91)(H,92,93)(H,95,96)(H,97,98)(H,73,76,84);11-18,35,46-48,73-74H,3-10,19-34,36-38H2,1-2H3,(H,60,84)(H,61,78)(H,62,77)(H,63,79)(H,80,81)(H,82,83)(H,85,86)(H,87,88)(H,64,67,76);11-22,33,42-44,66-67H,3-10,23-32H2,1-2H3,(H,56,73)(H,57,71)(H,58,70)(H,59,72)(H,74,75)(H,76,77)(H,60,63,69);1H4/t50?,54-,55-,56-;46-,47-,48-;42-,43-,44-;/m000./s1
InChIKeyFZLHEJSDQCUQFM-MJEIUWTNSA-N
XLogP8.78
TPSA1246.61 Ų
H-Bond Donors32
H-Bond Acceptors65
Rotatable Bonds122
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004008.33
LogP ≤ 58.78
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane?
The IUPAC name of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane (CID 158188506) is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane.
What is the SMILES notation for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane?
The canonical SMILES for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane is C.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)s1.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=O)c3ccc(I)cc3)nn2)s1.Cc1nnc(NC(=O)CCCc2cn(CCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)C(=O)O)C(=O)O)C(=O)NCCOCCOCCCC(=S)Cc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)nn2)s1.
What is the InChIKey of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane?
The InChIKey is FZLHEJSDQCUQFM-MJEIUWTNSA-N. The full InChI is InChI=1S/C68H91N13O19S2.C59H83N13O18S.C54H67IN10O14S.CH4/c1-44-74-76-67(102-44)73-57(84)10-5-7-49-39-81(77-75-49)26-4-3-9-54(70-59(86)38-56(66(97)98)72-60(87)37-55(65(95)96)71-58(85)23-24-68(2,47-15-19-51(82)20-16-47)48-17-21-52(83)22-18-48)64(94)69-25-32-100-34-33-99-31-6-8-53(101)36-46-13-11-45(12-14-46)35-50-40-79(42-62(90)91)28-27-78(41-61(88)89)29-30-80(50)43-63(92)93;1-39-65-67-58(91-39)64-49(76)10-5-7-42-35-72(68-66-42)22-4-3-9-46(55(84)60-21-30-90-32-31-89-29-6-8-45(75)36-69-23-25-70(37-53(80)81)27-28-71(26-24-69)38-54(82)83)61-51(78)34-48(57(87)88)63-52(79)33-47(56(85)86)62-50(77)19-20-59(2,40-11-15-43(73)16-12-40)41-13-17-44(74)18-14-41;1-34-61-63-53(80-34)60-46(69)10-5-7-39-33-65(64-62-39)26-4-3-8-42(50(73)56-25-28-79-30-29-78-27-6-9-45(68)35-11-17-38(55)18-12-35)57-48(71)32-44(52(76)77)59-49(72)31-43(51(74)75)58-47(70)23-24-54(2,36-13-19-40(66)20-14-36)37-15-21-41(67)22-16-37;/h11-22,39,50,54-56,82-83H,3-10,23-38,40-43H2,1-2H3,(H,69,94)(H,70,86)(H,71,85)(H,72,87)(H,88,89)(H,90,91)(H,92,93)(H,95,96)(H,97,98)(H,73,76,84);11-18,35,46-48,73-74H,3-10,19-34,36-38H2,1-2H3,(H,60,84)(H,61,78)(H,62,77)(H,63,79)(H,80,81)(H,82,83)(H,85,86)(H,87,88)(H,64,67,76);11-22,33,42-44,66-67H,3-10,23-32H2,1-2H3,(H,56,73)(H,57,71)(H,58,70)(H,59,72)(H,74,75)(H,76,77)(H,60,63,69);1H4/t50?,54-,55-,56-;46-,47-,48-;42-,43-,44-;/m000./s1.
What are the key properties of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane?
(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane has a molecular weight of 4008.33 g/mol, XLogP of 8.78, 122 rotatable bonds, 32 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-[[(2S)-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]triazol-1-yl]-1-oxo-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;methane is sourced from PubChem (CID 158188506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).