tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane

C225H351B2Cl3GaN31O66P2 — CID 157416239

IUPACtris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(C)(C)C)C(=O)OC(C)(C)C.COc1ccc(COc2ccc(CCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)ccc2P(C)B=O)CC(C)=O)cc1.COc1ccc(COc2ccc(CCC(=O)O)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)O)ccc2P(C)B=O)CC(C)=O)cc1.Cl[68Ga](Cl)Cl.O=C=O.O=C=O.O=C=O.O=CO[C@H](CCCCNC(=O)CCCCCCC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2nc(CCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)ccc2O)CC(=O)O)n1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C95H156BN12O20P.C60H89N11O24.C38H50BN4O10P.C29H56N4O6.3CO2.3ClH.Ga/c1-65(109)60-107(61-72-74(123-64-66-38-44-69(122-23)45-39-66)48-40-67(101-72)42-50-81(113)100-57-33-29-37-79(111)98-56-32-28-35-77(90(5,6)7)106-88(120)104-71(86(118)128-95(20,21)22)47-53-83(115)125-92(11,12)13)58-59-108(63-84(116)126-93(14,15)16)62-73-75(129(24)96-121)49-41-68(102-73)43-51-80(112)99-54-30-25-26-36-78(110)97-55-31-27-34-76(89(2,3)4)105-87(119)103-70(85(117)127-94(17,18)19)46-52-82(114)124-91(8,9)10;72-37-94-51(68-59(92)66-42(57(88)89)21-26-53(80)81)14-6-9-29-61-48(77)12-4-2-1-3-11-41(74)20-16-39-17-23-46(75)44(64-39)33-70(35-55(84)85)31-32-71(36-56(86)87)34-45-47(76)24-18-40(65-45)19-25-50(79)63-28-8-5-13-49(78)62-30-10-7-15-52(95-38-73)69-60(93)67-43(58(90)91)22-27-54(82)83;1-26(44)21-42(22-31-33(15-9-28(40-31)11-17-35(45)46)52-25-27-7-13-30(51-5)14-8-27)19-20-43(24-37(49)53-38(2,3)4)23-32-34(54(6)39-50)16-10-29(41-32)12-18-36(47)48;1-27(2,3)22(15-12-14-20-31-23(34)16-11-10-13-19-30)33-26(37)32-21(25(36)39-29(7,8)9)17-18-24(35)38-28(4,5)6;3*2-1-3;;;;/h38-41,44-45,48-49,70-71,76-77H,25-37,42-43,46-47,50-64H2,1-24H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H2,103,105,119)(H2,104,106,120);17-18,23-24,37-38,42-43,51-52,75-76H,1-16,19-22,25-36H2,(H,61,77)(H,62,78)(H,63,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,68,92)(H2,67,69,93);7-10,13-16H,11-12,17-25H2,1-6H3,(H,45,46)(H,47,48);21-22H,10-20,30H2,1-9H3,(H,31,34)(H2,32,33,37);;;;3*1H;/q;;;;;;;;;;+3/p-3/t70-,71-,76-,77-,129?;42-,43-,51+,52+;;21-,22-;;;;;;;/m00.0......./s1/i;;;;;;;;;;1-2
InChIKeyBOWNKJXLAFHZJK-JKGSIAEZSA-K
MW4804.29 g/mol
LogP22.03
Rot. Bonds150

About tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane

tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane (PubChem CID 157416239) has the molecular formula C225H351B2Cl3GaN31O66P2 and a molecular weight of 4804.29 g/mol. Its IUPAC name is tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane.

Molecular Properties

Compound Nametris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane
PubChem CID157416239
Molecular FormulaC225H351B2Cl3GaN31O66P2
Molecular Weight4804.29 g/mol
Exact Mass4800.31
IUPAC Nametris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(C)(C)C)C(=O)OC(C)(C)C.COc1ccc(COc2ccc(CCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)ccc2P(C)B=O)CC(C)=O)cc1.COc1ccc(COc2ccc(CCC(=O)O)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)O)ccc2P(C)B=O)CC(C)=O)cc1.Cl[68Ga](Cl)Cl.O=C=O.O=C=O.O=C=O.O=CO[C@H](CCCCNC(=O)CCCCCCC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2nc(CCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)ccc2O)CC(=O)O)n1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C95H156BN12O20P.C60H89N11O24.C38H50BN4O10P.C29H56N4O6.3CO2.3ClH.Ga/c1-65(109)60-107(61-72-74(123-64-66-38-44-69(122-23)45-39-66)48-40-67(101-72)42-50-81(113)100-57-33-29-37-79(111)98-56-32-28-35-77(90(5,6)7)106-88(120)104-71(86(118)128-95(20,21)22)47-53-83(115)125-92(11,12)13)58-59-108(63-84(116)126-93(14,15)16)62-73-75(129(24)96-121)49-41-68(102-73)43-51-80(112)99-54-30-25-26-36-78(110)97-55-31-27-34-76(89(2,3)4)105-87(119)103-70(85(117)127-94(17,18)19)46-52-82(114)124-91(8,9)10;72-37-94-51(68-59(92)66-42(57(88)89)21-26-53(80)81)14-6-9-29-61-48(77)12-4-2-1-3-11-41(74)20-16-39-17-23-46(75)44(64-39)33-70(35-55(84)85)31-32-71(36-56(86)87)34-45-47(76)24-18-40(65-45)19-25-50(79)63-28-8-5-13-49(78)62-30-10-7-15-52(95-38-73)69-60(93)67-43(58(90)91)22-27-54(82)83;1-26(44)21-42(22-31-33(15-9-28(40-31)11-17-35(45)46)52-25-27-7-13-30(51-5)14-8-27)19-20-43(24-37(49)53-38(2,3)4)23-32-34(54(6)39-50)16-10-29(41-32)12-18-36(47)48;1-27(2,3)22(15-12-14-20-31-23(34)16-11-10-13-19-30)33-26(37)32-21(25(36)39-29(7,8)9)17-18-24(35)38-28(4,5)6;3*2-1-3;;;;/h38-41,44-45,48-49,70-71,76-77H,25-37,42-43,46-47,50-64H2,1-24H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H2,103,105,119)(H2,104,106,120);17-18,23-24,37-38,42-43,51-52,75-76H,1-16,19-22,25-36H2,(H,61,77)(H,62,78)(H,63,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,68,92)(H2,67,69,93);7-10,13-16H,11-12,17-25H2,1-6H3,(H,45,46)(H,47,48);21-22H,10-20,30H2,1-9H3,(H,31,34)(H2,32,33,37);;;;3*1H;/q;;;;;;;;;;+3/p-3/t70-,71-,76-,77-,129?;42-,43-,51+,52+;;21-,22-;;;;;;;/m00.0......./s1/i;;;;;;;;;;1-2
InChIKeyBOWNKJXLAFHZJK-JKGSIAEZSA-K
XLogP22.03
TPSA1387.80 Ų
H-Bond Donors29
H-Bond Acceptors71
Rotatable Bonds150
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004804.29
LogP ≤ 522.03
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1071

Analyze tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane?
The IUPAC name of tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane (CID 157416239) is tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane.
What is the SMILES notation for tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane?
The canonical SMILES for tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(C)(C)C)C(=O)OC(C)(C)C.COc1ccc(COc2ccc(CCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)ccc2P(C)B=O)CC(C)=O)cc1.COc1ccc(COc2ccc(CCC(=O)O)nc2CN(CCN(CC(=O)OC(C)(C)C)Cc2nc(CCC(=O)O)ccc2P(C)B=O)CC(C)=O)cc1.Cl[68Ga](Cl)Cl.O=C=O.O=C=O.O=C=O.O=CO[C@H](CCCCNC(=O)CCCCCCC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2nc(CCC(=O)NCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)ccc2O)CC(=O)O)n1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane?
The InChIKey is BOWNKJXLAFHZJK-JKGSIAEZSA-K. The full InChI is InChI=1S/C95H156BN12O20P.C60H89N11O24.C38H50BN4O10P.C29H56N4O6.3CO2.3ClH.Ga/c1-65(109)60-107(61-72-74(123-64-66-38-44-69(122-23)45-39-66)48-40-67(101-72)42-50-81(113)100-57-33-29-37-79(111)98-56-32-28-35-77(90(5,6)7)106-88(120)104-71(86(118)128-95(20,21)22)47-53-83(115)125-92(11,12)13)58-59-108(63-84(116)126-93(14,15)16)62-73-75(129(24)96-121)49-41-68(102-73)43-51-80(112)99-54-30-25-26-36-78(110)97-55-31-27-34-76(89(2,3)4)105-87(119)103-70(85(117)127-94(17,18)19)46-52-82(114)124-91(8,9)10;72-37-94-51(68-59(92)66-42(57(88)89)21-26-53(80)81)14-6-9-29-61-48(77)12-4-2-1-3-11-41(74)20-16-39-17-23-46(75)44(64-39)33-70(35-55(84)85)31-32-71(36-56(86)87)34-45-47(76)24-18-40(65-45)19-25-50(79)63-28-8-5-13-49(78)62-30-10-7-15-52(95-38-73)69-60(93)67-43(58(90)91)22-27-54(82)83;1-26(44)21-42(22-31-33(15-9-28(40-31)11-17-35(45)46)52-25-27-7-13-30(51-5)14-8-27)19-20-43(24-37(49)53-38(2,3)4)23-32-34(54(6)39-50)16-10-29(41-32)12-18-36(47)48;1-27(2,3)22(15-12-14-20-31-23(34)16-11-10-13-19-30)33-26(37)32-21(25(36)39-29(7,8)9)17-18-24(35)38-28(4,5)6;3*2-1-3;;;;/h38-41,44-45,48-49,70-71,76-77H,25-37,42-43,46-47,50-64H2,1-24H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H2,103,105,119)(H2,104,106,120);17-18,23-24,37-38,42-43,51-52,75-76H,1-16,19-22,25-36H2,(H,61,77)(H,62,78)(H,63,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,68,92)(H2,67,69,93);7-10,13-16H,11-12,17-25H2,1-6H3,(H,45,46)(H,47,48);21-22H,10-20,30H2,1-9H3,(H,31,34)(H2,32,33,37);;;;3*1H;/q;;;;;;;;;;+3/p-3/t70-,71-,76-,77-,129?;42-,43-,51+,52+;;21-,22-;;;;;;;/m00.0......./s1/i;;;;;;;;;;1-2.
What are the key properties of tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane?
tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane has a molecular weight of 4804.29 g/mol, XLogP of 22.03, 150 rotatable bonds, 29 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);3-[6-[[2-[[6-(2-carboxyethyl)-3-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]propanoic acid;(2S)-2-[[(1R)-5-[[10-[6-[[carboxymethyl-[2-[carboxymethyl-[[6-[3-[[5-[[(5R)-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-5-formyloxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-2-pyridinyl]-8-oxodecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;ditert-butyl (2S)-2-[[(3S)-7-(6-aminohexanoylamino)-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[6-[[2-[[6-[3-[[5-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl-(2-oxopropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[methyl(oxoboranyl)phosphanyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate;trichloro(68Ga)gallane is sourced from PubChem (CID 157416239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).