(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid

C181H244IN39O54S7 — CID 160929850

IUPAC(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)c2ccc(I)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=S)Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C68H92N14O20S3.C59H84N14O19S2.C54H68IN11O15S2/c1-44-11-17-47(18-12-44)68(2,48-19-21-51(83)22-20-48)24-23-57(85)72-54(64(95)96)37-59(87)73-55(65(97)98)38-58(86)71-53(9-3-4-26-82-39-49(75-78-82)7-5-10-56(84)74-66-76-77-67(104-66)105(69,99)100)63(94)70-25-32-102-34-33-101-31-6-8-52(103)36-46-15-13-45(14-16-46)35-50-40-80(42-61(90)91)28-27-79(41-60(88)89)29-30-81(50)43-62(92)93;1-39-11-13-40(14-12-39)59(2,41-15-17-43(74)18-16-41)20-19-49(77)63-46(55(85)86)33-51(79)64-47(56(87)88)34-50(78)62-45(9-3-4-22-73-35-42(66-69-73)7-5-10-48(76)65-57-67-68-58(93-57)94(60,89)90)54(84)61-21-30-92-32-31-91-29-6-8-44(75)36-70-23-25-71(37-52(80)81)27-28-72(26-24-70)38-53(82)83;1-34-11-15-36(16-12-34)54(2,37-17-21-40(67)22-18-37)24-23-46(70)59-42(50(74)75)31-48(72)60-43(51(76)77)32-47(71)58-41(49(73)57-25-28-81-30-29-80-27-6-9-44(68)35-13-19-38(55)20-14-35)8-3-4-26-66-33-39(62-65-66)7-5-10-45(69)61-52-63-64-53(82-52)83(56,78)79/h11-22,39,50,53-55,83H,3-10,23-38,40-43H2,1-2H3,(H,70,94)(H,71,86)(H,72,85)(H,73,87)(H,88,89)(H,90,91)(H,92,93)(H,95,96)(H,97,98)(H2,69,99,100)(H,74,76,84);11-18,35,45-47,74H,3-10,19-34,36-38H2,1-2H3,(H,61,84)(H,62,78)(H,63,77)(H,64,79)(H,80,81)(H,82,83)(H,85,86)(H,87,88)(H2,60,89,90)(H,65,67,76);11-22,33,41-43,67H,3-10,23-32H2,1-2H3,(H,57,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,56,78,79)(H,61,63,69)/t50?,53-,54-,55-,68?;45-,46-,47-,59?;41-,42-,43-,54?/m000/s1
InChIKeySTCSKXDKYFXHOK-BOFCSJGMSA-N
MW4181.53 g/mol
LogP4.97
Rot. Bonds125

About (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 160929850) has the molecular formula C181H244IN39O54S7 and a molecular weight of 4181.53 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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid.

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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
PubChem CID160929850
Molecular FormulaC181H244IN39O54S7
Molecular Weight4181.53 g/mol
Exact Mass4178.46
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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)c2ccc(I)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=S)Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C68H92N14O20S3.C59H84N14O19S2.C54H68IN11O15S2/c1-44-11-17-47(18-12-44)68(2,48-19-21-51(83)22-20-48)24-23-57(85)72-54(64(95)96)37-59(87)73-55(65(97)98)38-58(86)71-53(9-3-4-26-82-39-49(75-78-82)7-5-10-56(84)74-66-76-77-67(104-66)105(69,99)100)63(94)70-25-32-102-34-33-101-31-6-8-52(103)36-46-15-13-45(14-16-46)35-50-40-80(42-61(90)91)28-27-79(41-60(88)89)29-30-81(50)43-62(92)93;1-39-11-13-40(14-12-39)59(2,41-15-17-43(74)18-16-41)20-19-49(77)63-46(55(85)86)33-51(79)64-47(56(87)88)34-50(78)62-45(9-3-4-22-73-35-42(66-69-73)7-5-10-48(76)65-57-67-68-58(93-57)94(60,89)90)54(84)61-21-30-92-32-31-91-29-6-8-44(75)36-70-23-25-71(37-52(80)81)27-28-72(26-24-70)38-53(82)83;1-34-11-15-36(16-12-34)54(2,37-17-21-40(67)22-18-37)24-23-46(70)59-42(50(74)75)31-48(72)60-43(51(76)77)32-47(71)58-41(49(73)57-25-28-81-30-29-80-27-6-9-44(68)35-13-19-38(55)20-14-35)8-3-4-26-66-33-39(62-65-66)7-5-10-45(69)61-52-63-64-53(82-52)83(56,78)79/h11-22,39,50,53-55,83H,3-10,23-38,40-43H2,1-2H3,(H,70,94)(H,71,86)(H,72,85)(H,73,87)(H,88,89)(H,90,91)(H,92,93)(H,95,96)(H,97,98)(H2,69,99,100)(H,74,76,84);11-18,35,45-47,74H,3-10,19-34,36-38H2,1-2H3,(H,61,84)(H,62,78)(H,63,77)(H,64,79)(H,80,81)(H,82,83)(H,85,86)(H,87,88)(H2,60,89,90)(H,65,67,76);11-22,33,41-43,67H,3-10,23-32H2,1-2H3,(H,57,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,56,78,79)(H,61,63,69)/t50?,53-,54-,55-,68?;45-,46-,47-,59?;41-,42-,43-,54?/m000/s1
InChIKeySTCSKXDKYFXHOK-BOFCSJGMSA-N
XLogP4.97
TPSA1366.40 Ų
H-Bond Donors32
H-Bond Acceptors68
Rotatable Bonds125
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004181.53
LogP ≤ 54.97
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1068

Analyze (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
CID 158016430
(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-fluorophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
CID 158296374
(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(6-fluoro-3-pyridinyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
CID 158296373
CID 148709240
CID 148709240
CID 161330467
CID 161330467
CID 161330465
CID 161330465
4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid
CID 167578333
2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146608547
(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 135353406
(2S)-2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 137418208
(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 160986246
(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[4-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 155657149

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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?
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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid (CID 160929850) is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid.
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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?
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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid is Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=O)c2ccc(I)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=S)Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.
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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is STCSKXDKYFXHOK-BOFCSJGMSA-N. The full InChI is InChI=1S/C68H92N14O20S3.C59H84N14O19S2.C54H68IN11O15S2/c1-44-11-17-47(18-12-44)68(2,48-19-21-51(83)22-20-48)24-23-57(85)72-54(64(95)96)37-59(87)73-55(65(97)98)38-58(86)71-53(9-3-4-26-82-39-49(75-78-82)7-5-10-56(84)74-66-76-77-67(104-66)105(69,99)100)63(94)70-25-32-102-34-33-101-31-6-8-52(103)36-46-15-13-45(14-16-46)35-50-40-80(42-61(90)91)28-27-79(41-60(88)89)29-30-81(50)43-62(92)93;1-39-11-13-40(14-12-39)59(2,41-15-17-43(74)18-16-41)20-19-49(77)63-46(55(85)86)33-51(79)64-47(56(87)88)34-50(78)62-45(9-3-4-22-73-35-42(66-69-73)7-5-10-48(76)65-57-67-68-58(93-57)94(60,89)90)54(84)61-21-30-92-32-31-91-29-6-8-44(75)36-70-23-25-71(37-52(80)81)27-28-72(26-24-70)38-53(82)83;1-34-11-15-36(16-12-34)54(2,37-17-21-40(67)22-18-37)24-23-46(70)59-42(50(74)75)31-48(72)60-43(51(76)77)32-47(71)58-41(49(73)57-25-28-81-30-29-80-27-6-9-44(68)35-13-19-38(55)20-14-35)8-3-4-26-66-33-39(62-65-66)7-5-10-45(69)61-52-63-64-53(82-52)83(56,78)79/h11-22,39,50,53-55,83H,3-10,23-38,40-43H2,1-2H3,(H,70,94)(H,71,86)(H,72,85)(H,73,87)(H,88,89)(H,90,91)(H,92,93)(H,95,96)(H,97,98)(H2,69,99,100)(H,74,76,84);11-18,35,45-47,74H,3-10,19-34,36-38H2,1-2H3,(H,61,84)(H,62,78)(H,63,77)(H,64,79)(H,80,81)(H,82,83)(H,85,86)(H,87,88)(H2,60,89,90)(H,65,67,76);11-22,33,41-43,67H,3-10,23-32H2,1-2H3,(H,57,73)(H,58,71)(H,59,70)(H,60,72)(H,74,75)(H,76,77)(H2,56,78,79)(H,61,63,69)/t50?,53-,54-,55-,68?;45-,46-,47-,59?;41-,42-,43-,54?/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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?
(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-oxopentoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 4181.53 g/mol, XLogP of 4.97, 125 rotatable bonds, 32 hydrogen bond donors, and 68 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]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-1-carboxy-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-[[(2S)-1-[2-[2-[4-(4-iodophenyl)-4-oxobutoxy]ethoxy]ethylamino]-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-3-oxopropyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid;(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-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]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160929850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).