2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium

C225H326GdN30O60S5 — CID 165022876

IUPAC2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium
SMILESCC(=O)N1CCc2c(cccc2C(=O)O)C1.CCC(=O)OC(C)(C)C.CSCC[C@H](CC(=O)C1=CC=CC2CN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCC12)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.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)c1cccc2c1CCN(C(=O)CNC(=O)N1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C2)C(=O)NCC(=O)CC(CCCCNC(=O)N1CC=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CNC(=O)N1CCNCCN(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)OC(C)(C)C)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.[Gd]
InChIInChI=1S/C57H87N9O13S.C45H65N7O14S.C44H62N8O13S.C35H47N3O8S.C25H38N2O7S.C12H13NO3.C7H14O2.Gd/c1-40(67)36-61-23-24-62(38-51(73)78-56(3,4)5)25-26-63(39-52(74)79-57(6,7)8)28-30-64(29-27-61)54(76)60-35-50(72)65-22-18-46-44(37-65)15-12-16-47(46)48(70)33-43(19-31-80-9)53(75)59-34-45(69)32-42(41(2)68)14-10-11-20-58-55(77)66-21-13-17-49(66)71;1-67-22-11-31(44(64)46-25-34(53)23-32(45(65)66)5-2-3-12-52-38(55)8-9-39(52)56)24-37(54)36-7-4-6-33-26-51(13-10-35(33)36)40(57)27-47-14-16-48(28-41(58)59)18-20-50(30-43(62)63)21-19-49(17-15-47)29-42(60)61;1-66-22-11-30(42(62)46-25-33(53)23-31(43(63)64)5-2-3-14-52-37(55)8-9-38(52)56)24-36(54)35-7-4-6-32-27-51(15-10-34(32)35)39(57)26-47-44(65)50-17-13-45-12-16-48(28-40(58)59)18-19-49(20-21-50)29-41(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;1-8(14)13-6-5-10-9(7-13)3-2-4-11(10)12(15)16;1-5-6(8)9-7(2,3)4;/h12-13,15-17,42-43H,10-11,14,18-39H2,1-9H3,(H,58,77)(H,59,75)(H,60,76);4,6-9,31-33,35H,2-3,5,10-30H2,1H3,(H,46,64)(H,58,59)(H,60,61)(H,62,63)(H,65,66);4,6-9,30-31,45H,2-3,5,10-29H2,1H3,(H,46,62)(H,47,65)(H,58,59)(H,60,61)(H,63,64);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);2-4H,5-7H2,1H3,(H,15,16);5H2,1-4H3;/t42?,43-;31-,32-,33?,35?;30-,31-;24-,25-;18-,19-;;;/m11111.../s1
InChIKeyXBJIQACGZDTYGQ-DQYIZALMSA-N
MW4728.82 g/mol
LogP12.46
Rot. Bonds108

About 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium

2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium (PubChem CID 165022876) has the molecular formula C225H326GdN30O60S5 and a molecular weight of 4728.82 g/mol. Its IUPAC name is 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium.

Molecular Properties

Compound Name2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium
PubChem CID165022876
Molecular FormulaC225H326GdN30O60S5
Molecular Weight4728.82 g/mol
Exact Mass4726.12
IUPAC Name2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium
SMILESCC(=O)N1CCc2c(cccc2C(=O)O)C1.CCC(=O)OC(C)(C)C.CSCC[C@H](CC(=O)C1=CC=CC2CN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCC12)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.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)c1cccc2c1CCN(C(=O)CNC(=O)N1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C2)C(=O)NCC(=O)CC(CCCCNC(=O)N1CC=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CNC(=O)N1CCNCCN(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)OC(C)(C)C)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.[Gd]
InChIInChI=1S/C57H87N9O13S.C45H65N7O14S.C44H62N8O13S.C35H47N3O8S.C25H38N2O7S.C12H13NO3.C7H14O2.Gd/c1-40(67)36-61-23-24-62(38-51(73)78-56(3,4)5)25-26-63(39-52(74)79-57(6,7)8)28-30-64(29-27-61)54(76)60-35-50(72)65-22-18-46-44(37-65)15-12-16-47(46)48(70)33-43(19-31-80-9)53(75)59-34-45(69)32-42(41(2)68)14-10-11-20-58-55(77)66-21-13-17-49(66)71;1-67-22-11-31(44(64)46-25-34(53)23-32(45(65)66)5-2-3-12-52-38(55)8-9-39(52)56)24-37(54)36-7-4-6-33-26-51(13-10-35(33)36)40(57)27-47-14-16-48(28-41(58)59)18-20-50(30-43(62)63)21-19-49(17-15-47)29-42(60)61;1-66-22-11-30(42(62)46-25-33(53)23-31(43(63)64)5-2-3-14-52-37(55)8-9-38(52)56)24-36(54)35-7-4-6-32-27-51(15-10-34(32)35)39(57)26-47-44(65)50-17-13-45-12-16-48(28-40(58)59)18-19-49(20-21-50)29-41(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;1-8(14)13-6-5-10-9(7-13)3-2-4-11(10)12(15)16;1-5-6(8)9-7(2,3)4;/h12-13,15-17,42-43H,10-11,14,18-39H2,1-9H3,(H,58,77)(H,59,75)(H,60,76);4,6-9,31-33,35H,2-3,5,10-30H2,1H3,(H,46,64)(H,58,59)(H,60,61)(H,62,63)(H,65,66);4,6-9,30-31,45H,2-3,5,10-29H2,1H3,(H,46,62)(H,47,65)(H,58,59)(H,60,61)(H,63,64);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);2-4H,5-7H2,1H3,(H,15,16);5H2,1-4H3;/t42?,43-;31-,32-,33?,35?;30-,31-;24-,25-;18-,19-;;;/m11111.../s1
InChIKeyXBJIQACGZDTYGQ-DQYIZALMSA-N
XLogP12.46
TPSA1186.59 Ų
H-Bond Donors17
H-Bond Acceptors67
Rotatable Bonds108
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004728.82
LogP ≤ 512.46
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1067

Analyze 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium with MolForge

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What is the IUPAC name of 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium?
The IUPAC name of 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium (CID 165022876) is 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium.
What is the SMILES notation for 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium?
The canonical SMILES for 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium is CC(=O)N1CCc2c(cccc2C(=O)O)C1.CCC(=O)OC(C)(C)C.CSCC[C@H](CC(=O)C1=CC=CC2CN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCC12)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.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)c1cccc2c1CCN(C(=O)CNC(=O)N1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)C2)C(=O)NCC(=O)CC(CCCCNC(=O)N1CC=CC1=O)C(C)=O.CSCC[C@H](CC(=O)c1cccc2c1CCN(C(=O)CNC(=O)N1CCNCCN(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)OC(C)(C)C)C2)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(C)=O.[Gd].
What is the InChIKey of 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium?
The InChIKey is XBJIQACGZDTYGQ-DQYIZALMSA-N. The full InChI is InChI=1S/C57H87N9O13S.C45H65N7O14S.C44H62N8O13S.C35H47N3O8S.C25H38N2O7S.C12H13NO3.C7H14O2.Gd/c1-40(67)36-61-23-24-62(38-51(73)78-56(3,4)5)25-26-63(39-52(74)79-57(6,7)8)28-30-64(29-27-61)54(76)60-35-50(72)65-22-18-46-44(37-65)15-12-16-47(46)48(70)33-43(19-31-80-9)53(75)59-34-45(69)32-42(41(2)68)14-10-11-20-58-55(77)66-21-13-17-49(66)71;1-67-22-11-31(44(64)46-25-34(53)23-32(45(65)66)5-2-3-12-52-38(55)8-9-39(52)56)24-37(54)36-7-4-6-33-26-51(13-10-35(33)36)40(57)27-47-14-16-48(28-41(58)59)18-20-50(30-43(62)63)21-19-49(17-15-47)29-42(60)61;1-66-22-11-30(42(62)46-25-33(53)23-31(43(63)64)5-2-3-14-52-37(55)8-9-38(52)56)24-36(54)35-7-4-6-32-27-51(15-10-34(32)35)39(57)26-47-44(65)50-17-13-45-12-16-48(28-40(58)59)18-19-49(20-21-50)29-41(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;1-8(14)13-6-5-10-9(7-13)3-2-4-11(10)12(15)16;1-5-6(8)9-7(2,3)4;/h12-13,15-17,42-43H,10-11,14,18-39H2,1-9H3,(H,58,77)(H,59,75)(H,60,76);4,6-9,31-33,35H,2-3,5,10-30H2,1H3,(H,46,64)(H,58,59)(H,60,61)(H,62,63)(H,65,66);4,6-9,30-31,45H,2-3,5,10-29H2,1H3,(H,46,62)(H,47,65)(H,58,59)(H,60,61)(H,63,64);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);2-4H,5-7H2,1H3,(H,15,16);5H2,1-4H3;/t42?,43-;31-,32-,33?,35?;30-,31-;24-,25-;18-,19-;;;/m11111.../s1.
What are the key properties of 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium?
2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium has a molecular weight of 4728.82 g/mol, XLogP of 12.46, 108 rotatable bonds, 17 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid;(2R)-2-[3-[[(2S)-4-[2-[2-[[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododecane-1-carbonyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanoic 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-2-oxo-8-[(5-oxo-2H-pyrrole-1-carbonyl)amino]octyl]carbamoyl]-5-methylsulfanylpentanoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl propanoate;(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4,4a,8a-tetrahydro-1H-isoquinolin-5-yl]butanoyl]amino]-2-oxopropyl]hexanoic acid;gadolinium is sourced from PubChem (CID 165022876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).