(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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

C185H252IN39O54S7 — CID 158016427

IUPAC(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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
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)CN2CCCN(CC(=O)O)CCCN(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(CC3CCN(CC(=O)O)CCCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C70H96N14O20S3.C61H88N14O19S2.C54H68IN11O15S2/c1-46-12-18-49(19-13-46)70(2,50-20-22-53(85)23-21-50)26-24-59(87)74-56(66(97)98)40-61(89)75-57(67(99)100)41-60(88)73-55(10-3-4-30-84-42-51(77-80-84)8-5-11-58(86)76-68-78-79-69(106-68)107(71,101)102)65(96)72-27-35-104-37-36-103-34-6-9-54(105)39-48-16-14-47(15-17-48)38-52-25-31-81(43-62(90)91)28-7-29-82(44-63(92)93)32-33-83(52)45-64(94)95;1-41-13-15-42(16-14-41)61(2,43-17-19-45(76)20-18-43)22-21-51(79)65-48(57(87)88)35-53(81)66-49(58(89)90)36-52(80)64-47(11-3-4-28-75-37-44(68-71-75)9-5-12-50(78)67-59-69-70-60(95-59)96(62,91)92)56(86)63-23-32-94-34-33-93-31-6-10-46(77)38-73-26-7-24-72(39-54(82)83)25-8-27-74(30-29-73)40-55(84)85;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/h12-23,42,52,55-57,85H,3-11,24-41,43-45H2,1-2H3,(H,72,96)(H,73,88)(H,74,87)(H,75,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H2,71,101,102)(H,76,78,86);13-20,37,47-49,76H,3-12,21-36,38-40H2,1-2H3,(H,63,86)(H,64,80)(H,65,79)(H,66,81)(H,82,83)(H,84,85)(H,87,88)(H,89,90)(H2,62,91,92)(H,67,69,78);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)/t52?,55-,56-,57-,70?;47-,48-,49-,61?;41-,42-,43-,54?/m000/s1
InChIKeyFFNGYKWLUJTVLP-RQXYUJNYSA-N
MW4237.64 g/mol
LogP6.53
Rot. Bonds125

About (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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

(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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 (PubChem CID 158016427) has the molecular formula C185H252IN39O54S7 and a molecular weight of 4237.64 g/mol. Its IUPAC name is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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.

Molecular Properties

Compound Name(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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
PubChem CID158016427
Molecular FormulaC185H252IN39O54S7
Molecular Weight4237.64 g/mol
Exact Mass4234.53
IUPAC Name(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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
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)CN2CCCN(CC(=O)O)CCCN(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(CC3CCN(CC(=O)O)CCCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
InChIInChI=1S/C70H96N14O20S3.C61H88N14O19S2.C54H68IN11O15S2/c1-46-12-18-49(19-13-46)70(2,50-20-22-53(85)23-21-50)26-24-59(87)74-56(66(97)98)40-61(89)75-57(67(99)100)41-60(88)73-55(10-3-4-30-84-42-51(77-80-84)8-5-11-58(86)76-68-78-79-69(106-68)107(71,101)102)65(96)72-27-35-104-37-36-103-34-6-9-54(105)39-48-16-14-47(15-17-48)38-52-25-31-81(43-62(90)91)28-7-29-82(44-63(92)93)32-33-83(52)45-64(94)95;1-41-13-15-42(16-14-41)61(2,43-17-19-45(76)20-18-43)22-21-51(79)65-48(57(87)88)35-53(81)66-49(58(89)90)36-52(80)64-47(11-3-4-28-75-37-44(68-71-75)9-5-12-50(78)67-59-69-70-60(95-59)96(62,91)92)56(86)63-23-32-94-34-33-93-31-6-10-46(77)38-73-26-7-24-72(39-54(82)83)25-8-27-74(30-29-73)40-55(84)85;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/h12-23,42,52,55-57,85H,3-11,24-41,43-45H2,1-2H3,(H,72,96)(H,73,88)(H,74,87)(H,75,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H2,71,101,102)(H,76,78,86);13-20,37,47-49,76H,3-12,21-36,38-40H2,1-2H3,(H,63,86)(H,64,80)(H,65,79)(H,66,81)(H,82,83)(H,84,85)(H,87,88)(H,89,90)(H2,62,91,92)(H,67,69,78);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)/t52?,55-,56-,57-,70?;47-,48-,49-,61?;41-,42-,43-,54?/m000/s1
InChIKeyFFNGYKWLUJTVLP-RQXYUJNYSA-N
XLogP6.53
TPSA1366.40 Ų
H-Bond Donors32
H-Bond Acceptors68
Rotatable Bonds125
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004237.64
LogP ≤ 56.53
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1068

Analyze (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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?
The IUPAC name of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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 158016427) is (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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.
What is the SMILES notation for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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?
The canonical SMILES for (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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 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)CN2CCCN(CC(=O)O)CCCN(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(CC3CCN(CC(=O)O)CCCN(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-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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?
The InChIKey is FFNGYKWLUJTVLP-RQXYUJNYSA-N. The full InChI is InChI=1S/C70H96N14O20S3.C61H88N14O19S2.C54H68IN11O15S2/c1-46-12-18-49(19-13-46)70(2,50-20-22-53(85)23-21-50)26-24-59(87)74-56(66(97)98)40-61(89)75-57(67(99)100)41-60(88)73-55(10-3-4-30-84-42-51(77-80-84)8-5-11-58(86)76-68-78-79-69(106-68)107(71,101)102)65(96)72-27-35-104-37-36-103-34-6-9-54(105)39-48-16-14-47(15-17-48)38-52-25-31-81(43-62(90)91)28-7-29-82(44-63(92)93)32-33-83(52)45-64(94)95;1-41-13-15-42(16-14-41)61(2,43-17-19-45(76)20-18-43)22-21-51(79)65-48(57(87)88)35-53(81)66-49(58(89)90)36-52(80)64-47(11-3-4-28-75-37-44(68-71-75)9-5-12-50(78)67-59-69-70-60(95-59)96(62,91)92)56(86)63-23-32-94-34-33-93-31-6-10-46(77)38-73-26-7-24-72(39-54(82)83)25-8-27-74(30-29-73)40-55(84)85;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/h12-23,42,52,55-57,85H,3-11,24-41,43-45H2,1-2H3,(H,72,96)(H,73,88)(H,74,87)(H,75,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H2,71,101,102)(H,76,78,86);13-20,37,47-49,76H,3-12,21-36,38-40H2,1-2H3,(H,63,86)(H,64,80)(H,65,79)(H,66,81)(H,82,83)(H,84,85)(H,87,88)(H,89,90)(H2,62,91,92)(H,67,69,78);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)/t52?,55-,56-,57-,70?;47-,48-,49-,61?;41-,42-,43-,54?/m000/s1.
What are the key properties of (2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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?
(2S)-4-[[(1S)-3-[[(2S)-1-[2-[2-[5-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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 has a molecular weight of 4237.64 g/mol, XLogP of 6.53, 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-[4,8-bis(carboxymethyl)-1,4,8-triazacycloundec-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-[[1,4,8-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 is sourced from PubChem (CID 158016427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).