(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid

C165H184F4N24O51 — CID 162057954

IUPAC(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid
SMILESC[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)c2ccnc([18F])c2)cc1.O=C(O)CCC(NC(=O)c1ccnc([18F])c1)C(=O)N[C@H](CCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.O=C(O)CC[C@@H](CC(=O)c1ccnc([18F])c1)C(=O)NCc1ccc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)CC[C@@H](NC(=O)N[C@H](CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccnc([18F])c1)C(=O)O)C(=O)O
InChIInChI=1S/C45H49FN6O13.2C41H48FN7O15.C38H39FN4O8/c46-37-24-31(18-20-47-37)36(53)23-32(14-16-38(54)55)40(58)49-25-26-8-12-29(13-9-26)41(59)50-35(22-27-10-11-28-5-1-2-6-30(28)21-27)42(60)48-19-4-3-7-33(43(61)62)51-45(65)52-34(44(63)64)15-17-39(56)57;42-31-21-25(16-18-43-31)35(55)46-26(11-14-33(51)52)37(57)47-28(39(60)61)10-13-32(50)45-30(20-22-8-9-23-5-1-2-6-24(23)19-22)36(56)44-17-4-3-7-27(38(58)59)48-41(64)49-29(40(62)63)12-15-34(53)54;42-31-21-25(16-18-43-31)35(56)45-26(10-13-32(50)51)37(58)46-27(11-14-33(52)53)38(59)47-30(20-22-8-9-23-5-1-2-6-24(23)19-22)36(57)44-17-4-3-7-28(39(60)61)48-41(64)49-29(40(62)63)12-15-34(54)55;1-23(18-25-8-9-26-4-2-3-5-28(26)19-25)42-37(50)27-10-6-24(7-11-27)22-41-36(49)29(12-14-34(45)46)20-32(44)31(13-15-35(47)48)43-38(51)30-16-17-40-33(39)21-30/h1-2,5-6,8-13,18,20-21,24,32-35H,3-4,7,14-17,19,22-23,25H2,(H,48,60)(H,49,58)(H,50,59)(H,54,55)(H,56,57)(H,61,62)(H,63,64)(H2,51,52,65);1-2,5-6,8-9,16,18-19,21,26-30H,3-4,7,10-15,17,20H2,(H,44,56)(H,45,50)(H,46,55)(H,47,57)(H,51,52)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H2,48,49,64);1-2,5-6,8-9,16,18-19,21,26-30H,3-4,7,10-15,17,20H2,(H,44,57)(H,45,56)(H,46,58)(H,47,59)(H,50,51)(H,52,53)(H,54,55)(H,60,61)(H,62,63)(H2,48,49,64);2-11,16-17,19,21,23,29,31H,12-15,18,20,22H2,1H3,(H,41,49)(H,42,50)(H,43,51)(H,45,46)(H,47,48)/t32-,33+,34+,35+;26?,27-,28+,29-,30+;26-,27-,28-,29-,30-;23-,29+,31-/m0010/s1/i46-1;2*42-1;39-1
InChIKeyYZKYSAHDVXQYJG-FIZASLMGSA-N
MW3391.41 g/mol
LogP9.44
Rot. Bonds98

About (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid

(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid (PubChem CID 162057954) has the molecular formula C165H184F4N24O51 and a molecular weight of 3391.41 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid
PubChem CID162057954
Molecular FormulaC165H184F4N24O51
Molecular Weight3391.41 g/mol
Exact Mass3389.26
IUPAC Name(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid
SMILESC[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)c2ccnc([18F])c2)cc1.O=C(O)CCC(NC(=O)c1ccnc([18F])c1)C(=O)N[C@H](CCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.O=C(O)CC[C@@H](CC(=O)c1ccnc([18F])c1)C(=O)NCc1ccc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)CC[C@@H](NC(=O)N[C@H](CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccnc([18F])c1)C(=O)O)C(=O)O
InChIInChI=1S/C45H49FN6O13.2C41H48FN7O15.C38H39FN4O8/c46-37-24-31(18-20-47-37)36(53)23-32(14-16-38(54)55)40(58)49-25-26-8-12-29(13-9-26)41(59)50-35(22-27-10-11-28-5-1-2-6-30(28)21-27)42(60)48-19-4-3-7-33(43(61)62)51-45(65)52-34(44(63)64)15-17-39(56)57;42-31-21-25(16-18-43-31)35(55)46-26(11-14-33(51)52)37(57)47-28(39(60)61)10-13-32(50)45-30(20-22-8-9-23-5-1-2-6-24(23)19-22)36(56)44-17-4-3-7-27(38(58)59)48-41(64)49-29(40(62)63)12-15-34(53)54;42-31-21-25(16-18-43-31)35(56)45-26(10-13-32(50)51)37(58)46-27(11-14-33(52)53)38(59)47-30(20-22-8-9-23-5-1-2-6-24(23)19-22)36(57)44-17-4-3-7-28(39(60)61)48-41(64)49-29(40(62)63)12-15-34(54)55;1-23(18-25-8-9-26-4-2-3-5-28(26)19-25)42-37(50)27-10-6-24(7-11-27)22-41-36(49)29(12-14-34(45)46)20-32(44)31(13-15-35(47)48)43-38(51)30-16-17-40-33(39)21-30/h1-2,5-6,8-13,18,20-21,24,32-35H,3-4,7,14-17,19,22-23,25H2,(H,48,60)(H,49,58)(H,50,59)(H,54,55)(H,56,57)(H,61,62)(H,63,64)(H2,51,52,65);1-2,5-6,8-9,16,18-19,21,26-30H,3-4,7,10-15,17,20H2,(H,44,56)(H,45,50)(H,46,55)(H,47,57)(H,51,52)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H2,48,49,64);1-2,5-6,8-9,16,18-19,21,26-30H,3-4,7,10-15,17,20H2,(H,44,57)(H,45,56)(H,46,58)(H,47,59)(H,50,51)(H,52,53)(H,54,55)(H,60,61)(H,62,63)(H2,48,49,64);2-11,16-17,19,21,23,29,31H,12-15,18,20,22H2,1H3,(H,41,49)(H,42,50)(H,43,51)(H,45,46)(H,47,48)/t32-,33+,34+,35+;26?,27-,28+,29-,30+;26-,27-,28-,29-,30-;23-,29+,31-/m0010/s1/i46-1;2*42-1;39-1
InChIKeyYZKYSAHDVXQYJG-FIZASLMGSA-N
XLogP9.44
TPSA1213.29 Ų
H-Bond Donors36
H-Bond Acceptors39
Rotatable Bonds98
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003391.41
LogP ≤ 59.44
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1039

Analyze (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid with MolForge

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Related Compounds

2-[3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylamino]-3-oxopropyl]-5-[(2-(18F)fluoropyridine-4-carbonyl)amino]-4-oxooctanedioic acid
CID 157198751
bis(carbon dioxide);2-[[1-carboxy-5-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-4-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;2-[[1-carboxy-5-[[2-[[4-[[[4-carboxy-4-[[4-carboxy-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 159021033
2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
7-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]-5-oxononanedioic acid
CID 158463779
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 165376899
6-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]hexanoic acid;2-[(1-carboxy-4-methoxy-4-oxobutyl)carbamoylamino]-6-[(4-methylbenzoyl)amino]hexanoic acid;2-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid;ethane
CID 165072283
[[5-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]technetium(4+)
CID 153278375
(2S)-2-[[(1S)-1-carboxy-4,4-dihydroxybutyl]carbamoylamino]-6-[[(2S)-3-naphthalen-2-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]propanoyl]amino]hexanoic acid
CID 177320621
3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid
CID 167642301
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 176592315
5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 155139052

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid?
The IUPAC name of (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid (CID 162057954) is (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid.
What is the SMILES notation for (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid?
The canonical SMILES for (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid is C[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)c2ccnc([18F])c2)cc1.O=C(O)CCC(NC(=O)c1ccnc([18F])c1)C(=O)N[C@H](CCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.O=C(O)CC[C@@H](CC(=O)c1ccnc([18F])c1)C(=O)NCc1ccc(C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)CC[C@@H](NC(=O)N[C@H](CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccnc([18F])c1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid?
The InChIKey is YZKYSAHDVXQYJG-FIZASLMGSA-N. The full InChI is InChI=1S/C45H49FN6O13.2C41H48FN7O15.C38H39FN4O8/c46-37-24-31(18-20-47-37)36(53)23-32(14-16-38(54)55)40(58)49-25-26-8-12-29(13-9-26)41(59)50-35(22-27-10-11-28-5-1-2-6-30(28)21-27)42(60)48-19-4-3-7-33(43(61)62)51-45(65)52-34(44(63)64)15-17-39(56)57;42-31-21-25(16-18-43-31)35(55)46-26(11-14-33(51)52)37(57)47-28(39(60)61)10-13-32(50)45-30(20-22-8-9-23-5-1-2-6-24(23)19-22)36(56)44-17-4-3-7-27(38(58)59)48-41(64)49-29(40(62)63)12-15-34(53)54;42-31-21-25(16-18-43-31)35(56)45-26(10-13-32(50)51)37(58)46-27(11-14-33(52)53)38(59)47-30(20-22-8-9-23-5-1-2-6-24(23)19-22)36(57)44-17-4-3-7-28(39(60)61)48-41(64)49-29(40(62)63)12-15-34(54)55;1-23(18-25-8-9-26-4-2-3-5-28(26)19-25)42-37(50)27-10-6-24(7-11-27)22-41-36(49)29(12-14-34(45)46)20-32(44)31(13-15-35(47)48)43-38(51)30-16-17-40-33(39)21-30/h1-2,5-6,8-13,18,20-21,24,32-35H,3-4,7,14-17,19,22-23,25H2,(H,48,60)(H,49,58)(H,50,59)(H,54,55)(H,56,57)(H,61,62)(H,63,64)(H2,51,52,65);1-2,5-6,8-9,16,18-19,21,26-30H,3-4,7,10-15,17,20H2,(H,44,56)(H,45,50)(H,46,55)(H,47,57)(H,51,52)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H2,48,49,64);1-2,5-6,8-9,16,18-19,21,26-30H,3-4,7,10-15,17,20H2,(H,44,57)(H,45,56)(H,46,58)(H,47,59)(H,50,51)(H,52,53)(H,54,55)(H,60,61)(H,62,63)(H2,48,49,64);2-11,16-17,19,21,23,29,31H,12-15,18,20,22H2,1H3,(H,41,49)(H,42,50)(H,43,51)(H,45,46)(H,47,48)/t32-,33+,34+,35+;26?,27-,28+,29-,30+;26-,27-,28-,29-,30-;23-,29+,31-/m0010/s1/i46-1;2*42-1;39-1.
What are the key properties of (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid?
(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid has a molecular weight of 3391.41 g/mol, XLogP of 9.44, 98 rotatable bonds, 36 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[[4-carboxy-2-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[(1R)-1-carboxy-5-[[(2R)-2-[[4-[[[(2S)-2-(2-carboxyethyl)-4-(2-(18F)fluoro-4-pyridinyl)-4-oxobutanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(4S,7R)-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]-7-[[4-[[(2S)-1-naphthalen-2-ylpropan-2-yl]carbamoyl]phenyl]methylcarbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 162057954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).