2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium

C222H316GdN26O57S5U — CID 165106104

IUPAC2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium
SMILESCC(C)(C)C(=O)N1CCc2c(cccc2C(=O)O)C1.CSCC[C@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCC(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)OC(C)(C)C)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.[Gd].[U]
InChIInChI=1S/C55H83N7O12S.C46H65N7O13S.C46H64N6O14S.C35H47N3O8S.C25H38N2O7S.C15H19NO3.Gd.U/c1-39(63)34-57-22-24-58(25-27-60(38-52(71)74-55(6,7)8)29-28-59(26-23-57)37-51(70)73-54(3,4)5)36-50(69)61-21-18-45-43(35-61)14-12-15-46(45)47(66)32-42(19-30-75-9)53(72)56-33-44(65)31-41(40(2)64)13-10-11-20-62-48(67)16-17-49(62)68;1-32(54)33(6-3-4-13-53-40(57)9-10-41(53)58)24-36(55)26-47-46(66)34(12-23-67-2)25-39(56)38-8-5-7-35-27-52(14-11-37(35)38)42(59)28-48-15-17-49(29-43(60)61)19-21-51(31-45(64)65)22-20-50(18-16-48)30-44(62)63;1-67-22-12-33(45(64)47-26-35(53)24-34(46(65)66)5-2-3-13-52-40(56)10-11-41(52)57)25-38(54)37-7-4-6-31-23-32(8-9-36(31)37)39(55)27-48-14-16-49(28-42(58)59)18-20-51(30-44(62)63)21-19-50(17-15-48)29-43(60)61;1-23(39)24(9-6-7-16-38-31(42)12-13-32(38)43)19-27(40)21-36-33(44)25(15-18-47-5)20-30(41)29-11-8-10-26-22-37(17-14-28(26)29)34(45)46-35(2,3)4;1-17(28)18(8-6-7-12-27-21(30)9-10-22(27)31)14-20(29)16-26-24(33)19(11-13-35-5)15-23(32)34-25(2,3)4;1-15(2,3)14(19)16-8-7-11-10(9-16)5-4-6-12(11)13(17)18;;/h12,14-17,41-42H,10-11,13,18-38H2,1-9H3,(H,56,72);5,7-10,33-34H,3-4,6,11-31H2,1-2H3,(H,47,66)(H,60,61)(H,62,63)(H,64,65);4,6-7,10-11,32-34H,2-3,5,8-9,12-30H2,1H3,(H,47,64)(H,58,59)(H,60,61)(H,62,63)(H,65,66);8,10-13,24-25H,6-7,9,14-22H2,1-5H3,(H,36,44);9-10,18-19H,6-8,11-16H2,1-5H3,(H,26,33);4-6H,7-9H2,1-3H3,(H,17,18);;/t41-,42-;33-,34-;32?,33-,34-;24-,25-;18-,19-;;;/m11111.../s1
InChIKeyCGCNTJVBSFQZDG-ZHUHGEFBSA-N
MW4816.71 g/mol
LogP13.47
Rot. Bonds110

About 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium

2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium (PubChem CID 165106104) has the molecular formula C222H316GdN26O57S5U and a molecular weight of 4816.71 g/mol. Its IUPAC name is 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium.

Molecular Properties

Compound Name2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium
PubChem CID165106104
Molecular FormulaC222H316GdN26O57S5U
Molecular Weight4816.71 g/mol
Exact Mass4814.10
IUPAC Name2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium
SMILESCC(C)(C)C(=O)N1CCc2c(cccc2C(=O)O)C1.CSCC[C@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCC(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)OC(C)(C)C)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.[Gd].[U]
InChIInChI=1S/C55H83N7O12S.C46H65N7O13S.C46H64N6O14S.C35H47N3O8S.C25H38N2O7S.C15H19NO3.Gd.U/c1-39(63)34-57-22-24-58(25-27-60(38-52(71)74-55(6,7)8)29-28-59(26-23-57)37-51(70)73-54(3,4)5)36-50(69)61-21-18-45-43(35-61)14-12-15-46(45)47(66)32-42(19-30-75-9)53(72)56-33-44(65)31-41(40(2)64)13-10-11-20-62-48(67)16-17-49(62)68;1-32(54)33(6-3-4-13-53-40(57)9-10-41(53)58)24-36(55)26-47-46(66)34(12-23-67-2)25-39(56)38-8-5-7-35-27-52(14-11-37(35)38)42(59)28-48-15-17-49(29-43(60)61)19-21-51(31-45(64)65)22-20-50(18-16-48)30-44(62)63;1-67-22-12-33(45(64)47-26-35(53)24-34(46(65)66)5-2-3-13-52-40(56)10-11-41(52)57)25-38(54)37-7-4-6-31-23-32(8-9-36(31)37)39(55)27-48-14-16-49(28-42(58)59)18-20-51(30-44(62)63)21-19-50(17-15-48)29-43(60)61;1-23(39)24(9-6-7-16-38-31(42)12-13-32(38)43)19-27(40)21-36-33(44)25(15-18-47-5)20-30(41)29-11-8-10-26-22-37(17-14-28(26)29)34(45)46-35(2,3)4;1-17(28)18(8-6-7-12-27-21(30)9-10-22(27)31)14-20(29)16-26-24(33)19(11-13-35-5)15-23(32)34-25(2,3)4;1-15(2,3)14(19)16-8-7-11-10(9-16)5-4-6-12(11)13(17)18;;/h12,14-17,41-42H,10-11,13,18-38H2,1-9H3,(H,56,72);5,7-10,33-34H,3-4,6,11-31H2,1-2H3,(H,47,66)(H,60,61)(H,62,63)(H,64,65);4,6-7,10-11,32-34H,2-3,5,8-9,12-30H2,1H3,(H,47,64)(H,58,59)(H,60,61)(H,62,63)(H,65,66);8,10-13,24-25H,6-7,9,14-22H2,1-5H3,(H,36,44);9-10,18-19H,6-8,11-16H2,1-5H3,(H,26,33);4-6H,7-9H2,1-3H3,(H,17,18);;/t41-,42-;33-,34-;32?,33-,34-;24-,25-;18-,19-;;;/m11111.../s1
InChIKeyCGCNTJVBSFQZDG-ZHUHGEFBSA-N
XLogP13.47
TPSA1095.10 Ų
H-Bond Donors13
H-Bond Acceptors66
Rotatable Bonds110
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004816.71
LogP ≤ 513.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1066

Analyze 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium with MolForge

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What is the IUPAC name of 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium?
The IUPAC name of 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium (CID 165106104) is 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium.
What is the SMILES notation for 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium?
The canonical SMILES for 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium is CC(C)(C)C(=O)N1CCc2c(cccc2C(=O)O)C1.CSCC[C@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCC(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)OC(C)(C)C)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.[Gd].[U].
What is the InChIKey of 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium?
The InChIKey is CGCNTJVBSFQZDG-ZHUHGEFBSA-N. The full InChI is InChI=1S/C55H83N7O12S.C46H65N7O13S.C46H64N6O14S.C35H47N3O8S.C25H38N2O7S.C15H19NO3.Gd.U/c1-39(63)34-57-22-24-58(25-27-60(38-52(71)74-55(6,7)8)29-28-59(26-23-57)37-51(70)73-54(3,4)5)36-50(69)61-21-18-45-43(35-61)14-12-15-46(45)47(66)32-42(19-30-75-9)53(72)56-33-44(65)31-41(40(2)64)13-10-11-20-62-48(67)16-17-49(62)68;1-32(54)33(6-3-4-13-53-40(57)9-10-41(53)58)24-36(55)26-47-46(66)34(12-23-67-2)25-39(56)38-8-5-7-35-27-52(14-11-37(35)38)42(59)28-48-15-17-49(29-43(60)61)19-21-51(31-45(64)65)22-20-50(18-16-48)30-44(62)63;1-67-22-12-33(45(64)47-26-35(53)24-34(46(65)66)5-2-3-13-52-40(56)10-11-41(52)57)25-38(54)37-7-4-6-31-23-32(8-9-36(31)37)39(55)27-48-14-16-49(28-42(58)59)18-20-51(30-44(62)63)21-19-50(17-15-48)29-43(60)61;1-23(39)24(9-6-7-16-38-31(42)12-13-32(38)43)19-27(40)21-36-33(44)25(15-18-47-5)20-30(41)29-11-8-10-26-22-37(17-14-28(26)29)34(45)46-35(2,3)4;1-17(28)18(8-6-7-12-27-21(30)9-10-22(27)31)14-20(29)16-26-24(33)19(11-13-35-5)15-23(32)34-25(2,3)4;1-15(2,3)14(19)16-8-7-11-10(9-16)5-4-6-12(11)13(17)18;;/h12,14-17,41-42H,10-11,13,18-38H2,1-9H3,(H,56,72);5,7-10,33-34H,3-4,6,11-31H2,1-2H3,(H,47,66)(H,60,61)(H,62,63)(H,64,65);4,6-7,10-11,32-34H,2-3,5,8-9,12-30H2,1H3,(H,47,64)(H,58,59)(H,60,61)(H,62,63)(H,65,66);8,10-13,24-25H,6-7,9,14-22H2,1-5H3,(H,36,44);9-10,18-19H,6-8,11-16H2,1-5H3,(H,26,33);4-6H,7-9H2,1-3H3,(H,17,18);;/t41-,42-;33-,34-;32?,33-,34-;24-,25-;18-,19-;;;/m11111.../s1.
What are the key properties of 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium?
2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium has a molecular weight of 4816.71 g/mol, XLogP of 13.47, 110 rotatable bonds, 13 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tert-butyl (3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoate;tert-butyl 5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 2-[7-[2-[5-[(3S)-3-[[(4R)-4-acetyl-8-(2,5-dioxopyrrol-1-yl)-2-oxooctyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium;uranium is sourced from PubChem (CID 165106104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).