2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid

C212H330N38O73 — CID 158220181

IUPAC2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESCCC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)Cc1ccccc1)C(=O)O)C(=O)O.COC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)CN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O.COC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)CN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C60H92N10O16.C50H80N10O17.2C49H79N9O16.4CO2/c1-2-18-47(58(82)83)66-60(86)63-28-16-7-15-26-61-51(72)24-12-3-4-13-25-52(73)62-27-17-14-23-48(59(84)85)65-57(81)46(37-44-19-8-5-9-20-44)39-50(71)49(38-45-21-10-6-11-22-45)64-53(74)40-67-29-31-68(41-54(75)76)33-35-70(43-56(79)80)36-34-69(32-30-67)42-55(77)78;61-40(51-20-10-4-11-22-53-50(77)56-38(49(75)76)18-19-43(64)65)16-7-1-2-8-17-41(62)52-21-12-9-15-37(48(73)74)55-47(72)39(31-36-13-5-3-6-14-36)54-42(63)32-57-23-25-58(33-44(66)67)27-29-60(35-46(70)71)30-28-59(26-24-57)34-45(68)69;1-55-24-26-56(28-29-58(34-45(66)67)31-30-57(27-25-55)33-44(64)65)32-42(61)51-23-13-11-17-38(48(71)74-35-36-14-6-5-7-15-36)52-41(60)19-9-4-3-8-18-40(59)50-22-12-10-16-37(46(68)69)53-49(72)54-39(47(70)73-2)20-21-43(62)63;1-55-24-26-56(28-29-58(34-45(66)67)31-30-57(27-25-55)33-44(64)65)32-42(61)52-38(48(71)74-35-36-14-6-5-7-15-36)17-11-13-23-51-41(60)19-9-4-3-8-18-40(59)50-22-12-10-16-37(46(68)69)53-49(72)54-39(47(70)73-2)20-21-43(62)63;4*2-1-3/h5-6,8-11,19-22,46-49H,2-4,7,12-18,23-43H2,1H3,(H,61,72)(H,62,73)(H,64,74)(H,65,81)(H,75,76)(H,77,78)(H,79,80)(H,82,83)(H,84,85)(H2,63,66,86);3,5-6,13-14,37-39H,1-2,4,7-12,15-35H2,(H,51,61)(H,52,62)(H,54,63)(H,55,72)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,73,74)(H,75,76)(H2,53,56,77);5-7,14-15,37-39H,3-4,8-13,16-35H2,1-2H3,(H,50,59)(H,51,61)(H,52,60)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,53,54,72);5-7,14-15,37-39H,3-4,8-13,16-35H2,1-2H3,(H,50,59)(H,51,60)(H,52,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,53,54,72);;;;/t46?,47-,48?,49?;37?,38-,39?;2*37-,38?,39-;;;;/m0000..../s1
InChIKeyGDDMDPQNXDRDFH-BEPIGTSYSA-N
MW4579.17 g/mol
LogP-0.39
Rot. Bonds146

About 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid

2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 158220181) has the molecular formula C212H330N38O73 and a molecular weight of 4579.17 g/mol. Its IUPAC name is 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID158220181
Molecular FormulaC212H330N38O73
Molecular Weight4579.17 g/mol
Exact Mass4576.33
IUPAC Name2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESCCC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)Cc1ccccc1)C(=O)O)C(=O)O.COC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)CN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O.COC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)CN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C60H92N10O16.C50H80N10O17.2C49H79N9O16.4CO2/c1-2-18-47(58(82)83)66-60(86)63-28-16-7-15-26-61-51(72)24-12-3-4-13-25-52(73)62-27-17-14-23-48(59(84)85)65-57(81)46(37-44-19-8-5-9-20-44)39-50(71)49(38-45-21-10-6-11-22-45)64-53(74)40-67-29-31-68(41-54(75)76)33-35-70(43-56(79)80)36-34-69(32-30-67)42-55(77)78;61-40(51-20-10-4-11-22-53-50(77)56-38(49(75)76)18-19-43(64)65)16-7-1-2-8-17-41(62)52-21-12-9-15-37(48(73)74)55-47(72)39(31-36-13-5-3-6-14-36)54-42(63)32-57-23-25-58(33-44(66)67)27-29-60(35-46(70)71)30-28-59(26-24-57)34-45(68)69;1-55-24-26-56(28-29-58(34-45(66)67)31-30-57(27-25-55)33-44(64)65)32-42(61)51-23-13-11-17-38(48(71)74-35-36-14-6-5-7-15-36)52-41(60)19-9-4-3-8-18-40(59)50-22-12-10-16-37(46(68)69)53-49(72)54-39(47(70)73-2)20-21-43(62)63;1-55-24-26-56(28-29-58(34-45(66)67)31-30-57(27-25-55)33-44(64)65)32-42(61)52-38(48(71)74-35-36-14-6-5-7-15-36)17-11-13-23-51-41(60)19-9-4-3-8-18-40(59)50-22-12-10-16-37(46(68)69)53-49(72)54-39(47(70)73-2)20-21-43(62)63;4*2-1-3/h5-6,8-11,19-22,46-49H,2-4,7,12-18,23-43H2,1H3,(H,61,72)(H,62,73)(H,64,74)(H,65,81)(H,75,76)(H,77,78)(H,79,80)(H,82,83)(H,84,85)(H2,63,66,86);3,5-6,13-14,37-39H,1-2,4,7-12,15-35H2,(H,51,61)(H,52,62)(H,54,63)(H,55,72)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,73,74)(H,75,76)(H2,53,56,77);5-7,14-15,37-39H,3-4,8-13,16-35H2,1-2H3,(H,50,59)(H,51,61)(H,52,60)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,53,54,72);5-7,14-15,37-39H,3-4,8-13,16-35H2,1-2H3,(H,50,59)(H,51,60)(H,52,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,53,54,72);;;;/t46?,47-,48?,49?;37?,38-,39?;2*37-,38?,39-;;;;/m0000..../s1
InChIKeyGDDMDPQNXDRDFH-BEPIGTSYSA-N
XLogP-0.39
TPSA1591.29 Ų
H-Bond Donors41
H-Bond Acceptors70
Rotatable Bonds146
Heavy Atoms323
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004579.17
LogP ≤ 5-0.39
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1070

Analyze 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
CID 46918484
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid
CID 159461018
2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 122593471
6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
CID 89029202
(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 56643492
(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid
CID 174308157
(2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid
CID 157194716
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid (CID 158220181) is 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid is CCC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)Cc1ccccc1)C(=O)O)C(=O)O.COC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)CN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O.COC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)CN1CCN(C)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)OCc1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is GDDMDPQNXDRDFH-BEPIGTSYSA-N. The full InChI is InChI=1S/C60H92N10O16.C50H80N10O17.2C49H79N9O16.4CO2/c1-2-18-47(58(82)83)66-60(86)63-28-16-7-15-26-61-51(72)24-12-3-4-13-25-52(73)62-27-17-14-23-48(59(84)85)65-57(81)46(37-44-19-8-5-9-20-44)39-50(71)49(38-45-21-10-6-11-22-45)64-53(74)40-67-29-31-68(41-54(75)76)33-35-70(43-56(79)80)36-34-69(32-30-67)42-55(77)78;61-40(51-20-10-4-11-22-53-50(77)56-38(49(75)76)18-19-43(64)65)16-7-1-2-8-17-41(62)52-21-12-9-15-37(48(73)74)55-47(72)39(31-36-13-5-3-6-14-36)54-42(63)32-57-23-25-58(33-44(66)67)27-29-60(35-46(70)71)30-28-59(26-24-57)34-45(68)69;1-55-24-26-56(28-29-58(34-45(66)67)31-30-57(27-25-55)33-44(64)65)32-42(61)51-23-13-11-17-38(48(71)74-35-36-14-6-5-7-15-36)52-41(60)19-9-4-3-8-18-40(59)50-22-12-10-16-37(46(68)69)53-49(72)54-39(47(70)73-2)20-21-43(62)63;1-55-24-26-56(28-29-58(34-45(66)67)31-30-57(27-25-55)33-44(64)65)32-42(61)52-38(48(71)74-35-36-14-6-5-7-15-36)17-11-13-23-51-41(60)19-9-4-3-8-18-40(59)50-22-12-10-16-37(46(68)69)53-49(72)54-39(47(70)73-2)20-21-43(62)63;4*2-1-3/h5-6,8-11,19-22,46-49H,2-4,7,12-18,23-43H2,1H3,(H,61,72)(H,62,73)(H,64,74)(H,65,81)(H,75,76)(H,77,78)(H,79,80)(H,82,83)(H,84,85)(H2,63,66,86);3,5-6,13-14,37-39H,1-2,4,7-12,15-35H2,(H,51,61)(H,52,62)(H,54,63)(H,55,72)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,73,74)(H,75,76)(H2,53,56,77);5-7,14-15,37-39H,3-4,8-13,16-35H2,1-2H3,(H,50,59)(H,51,61)(H,52,60)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,53,54,72);5-7,14-15,37-39H,3-4,8-13,16-35H2,1-2H3,(H,50,59)(H,51,60)(H,52,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,53,54,72);;;;/t46?,47-,48?,49?;37?,38-,39?;2*37-,38?,39-;;;;/m0000..../s1.
What are the key properties of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid?
2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 4579.17 g/mol, XLogP of -0.39, 146 rotatable bonds, 41 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 158220181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).