(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium

C172H230Gd8N36O50S4-8 — CID 158612354

IUPAC(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
SMILES[CH2-]C(=O)NCC(NC([CH2-])=O)C(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)C(CNC([CH2-])=O)NC([CH2-])=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N1.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCCOCCOCC.[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].[Gd]
InChIInChI=1S/C80H101N17O24S2.C76H99N15O21S2.C16H30N4O5.8Gd/c1-41(2)30-59(93-75(116)61(87-46(7)102)37-84-44(5)100)80(121)97-29-11-14-64(97)78(119)94-62-39-122-123-40-63(77(118)90-56(32-47-15-21-51(22-16-47)50-12-9-8-10-13-50)73(114)91-57(34-66(106)107)69(110)81-27-28-82-71(112)60(86-45(6)101)36-83-43(4)99)95-79(120)68(42(3)98)96-65(105)38-85-70(111)54(31-48-17-23-52(103)24-18-48)88-72(113)55(33-49-19-25-53(104)26-20-49)89-74(115)58(35-67(108)109)92-76(62)117;1-7-77-67(103)56(36-64(99)100)85-70(106)55(34-46-15-21-50(22-16-46)49-12-9-8-10-13-49)84-73(109)60-41-114-113-40-59(87-74(110)61-14-11-29-91(61)76(112)58(32-42(2)3)81-63(98)39-90(30-27-78-44(5)93)31-28-79-45(6)94)72(108)86-57(37-65(101)102)71(107)83-54(35-48-19-25-52(96)26-20-48)69(105)82-53(33-47-17-23-51(95)24-18-47)68(104)80-38-62(97)89-66(43(4)92)75(111)88-60;1-4-24-11-12-25-10-7-19-16(23)13-20(8-5-17-14(2)21)9-6-18-15(3)22;;;;;;;;/h8-10,12-13,15-26,41-42,54-64,68,98,103-104H,4-7,11,14,27-40H2,1-3H3,(H,81,110)(H,82,112)(H,83,99)(H,84,100)(H,85,111)(H,86,101)(H,87,102)(H,88,113)(H,89,115)(H,90,118)(H,91,114)(H,92,117)(H,93,116)(H,94,119)(H,95,120)(H,96,105)(H,106,107)(H,108,109);8-10,12-13,15-26,42-43,53-61,66,92,95-96H,5-7,11,14,27-41H2,1-4H3,(H,77,103)(H,78,93)(H,79,94)(H,80,104)(H,81,98)(H,82,105)(H,83,107)(H,84,109)(H,85,106)(H,86,108)(H,87,110)(H,88,111)(H,89,97)(H,99,100)(H,101,102);2-13H2,1H3,(H,17,21)(H,18,22)(H,19,23);;;;;;;;/q-4;2*-2;;;;;;;;/t42?,54-,55-,56-,57-,58-,59?,60?,61?,62-,63-,64-,68-;43?,53-,54-,55-,56-,57-,58?,59-,60-,61-,66-;;;;;;;;;/m00........./s1
InChIKeySFHDQBUCSLTEHZ-YCJZETANSA-N
MW4988.20 g/mol
LogP-9.46
Rot. Bonds81

About (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium

(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium (PubChem CID 158612354) has the molecular formula C172H230Gd8N36O50S4-8 and a molecular weight of 4988.20 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
PubChem CID158612354
Molecular FormulaC172H230Gd8N36O50S4-8
Molecular Weight4988.20 g/mol
Exact Mass4990.94
IUPAC Name(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
SMILES[CH2-]C(=O)NCC(NC([CH2-])=O)C(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)C(CNC([CH2-])=O)NC([CH2-])=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N1.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCCOCCOCC.[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].[Gd]
InChIInChI=1S/C80H101N17O24S2.C76H99N15O21S2.C16H30N4O5.8Gd/c1-41(2)30-59(93-75(116)61(87-46(7)102)37-84-44(5)100)80(121)97-29-11-14-64(97)78(119)94-62-39-122-123-40-63(77(118)90-56(32-47-15-21-51(22-16-47)50-12-9-8-10-13-50)73(114)91-57(34-66(106)107)69(110)81-27-28-82-71(112)60(86-45(6)101)36-83-43(4)99)95-79(120)68(42(3)98)96-65(105)38-85-70(111)54(31-48-17-23-52(103)24-18-48)88-72(113)55(33-49-19-25-53(104)26-20-49)89-74(115)58(35-67(108)109)92-76(62)117;1-7-77-67(103)56(36-64(99)100)85-70(106)55(34-46-15-21-50(22-16-46)49-12-9-8-10-13-49)84-73(109)60-41-114-113-40-59(87-74(110)61-14-11-29-91(61)76(112)58(32-42(2)3)81-63(98)39-90(30-27-78-44(5)93)31-28-79-45(6)94)72(108)86-57(37-65(101)102)71(107)83-54(35-48-19-25-52(96)26-20-48)69(105)82-53(33-47-17-23-51(95)24-18-47)68(104)80-38-62(97)89-66(43(4)92)75(111)88-60;1-4-24-11-12-25-10-7-19-16(23)13-20(8-5-17-14(2)21)9-6-18-15(3)22;;;;;;;;/h8-10,12-13,15-26,41-42,54-64,68,98,103-104H,4-7,11,14,27-40H2,1-3H3,(H,81,110)(H,82,112)(H,83,99)(H,84,100)(H,85,111)(H,86,101)(H,87,102)(H,88,113)(H,89,115)(H,90,118)(H,91,114)(H,92,117)(H,93,116)(H,94,119)(H,95,120)(H,96,105)(H,106,107)(H,108,109);8-10,12-13,15-26,42-43,53-61,66,92,95-96H,5-7,11,14,27-41H2,1-4H3,(H,77,103)(H,78,93)(H,79,94)(H,80,104)(H,81,98)(H,82,105)(H,83,107)(H,84,109)(H,85,106)(H,86,108)(H,87,110)(H,88,111)(H,89,97)(H,99,100)(H,101,102);2-13H2,1H3,(H,17,21)(H,18,22)(H,19,23);;;;;;;;/q-4;2*-2;;;;;;;;/t42?,54-,55-,56-,57-,58-,59?,60?,61?,62-,63-,64-,68-;43?,53-,54-,55-,56-,57-,58?,59-,60-,61-,66-;;;;;;;;;/m00........./s1
InChIKeySFHDQBUCSLTEHZ-YCJZETANSA-N
XLogP-9.46
TPSA1267.34 Ų
H-Bond Donors42
H-Bond Acceptors52
Rotatable Bonds81
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004988.20
LogP ≤ 5-9.46
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1052

Analyze (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium
CID 59098697
2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-(methylcarbamoyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid;(3S)-4-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
CID 161206157
(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium
CID 59098690
2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-(methylcarbamoyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid;gadolinium
CID 59098671
(3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 58601859
(3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 58601934
2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid
CID 58904002
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxopentan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(1R,2S)-1-[[3-(aminomethyl)phenyl]methylamino]-1-hydroxy-4-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-9-hydroxy-13,16-bis[(4-methylphenyl)methyl]-6,12,15,18,21-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide;2-[bis(2-acetamidoethyl)amino]acetic acid
CID 157443250
(4S)-4-[[(2S)-2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,20S)-17-[(4-hydroxyphenyl)methyl]-8-[[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid;gadolinium
CID 58601857
(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 167092798
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[15,76-bis(4-aminobutyl)-44-[[2-[[28-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-butan-2-yl-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600825
3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid
CID 167093029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
The IUPAC name of (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium (CID 158612354) is (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium is [CH2-]C(=O)NCC(NC([CH2-])=O)C(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)C(CNC([CH2-])=O)NC([CH2-])=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N1.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCCOCCOCC.[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].[Gd].
What is the InChIKey of (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
The InChIKey is SFHDQBUCSLTEHZ-YCJZETANSA-N. The full InChI is InChI=1S/C80H101N17O24S2.C76H99N15O21S2.C16H30N4O5.8Gd/c1-41(2)30-59(93-75(116)61(87-46(7)102)37-84-44(5)100)80(121)97-29-11-14-64(97)78(119)94-62-39-122-123-40-63(77(118)90-56(32-47-15-21-51(22-16-47)50-12-9-8-10-13-50)73(114)91-57(34-66(106)107)69(110)81-27-28-82-71(112)60(86-45(6)101)36-83-43(4)99)95-79(120)68(42(3)98)96-65(105)38-85-70(111)54(31-48-17-23-52(103)24-18-48)88-72(113)55(33-49-19-25-53(104)26-20-49)89-74(115)58(35-67(108)109)92-76(62)117;1-7-77-67(103)56(36-64(99)100)85-70(106)55(34-46-15-21-50(22-16-46)49-12-9-8-10-13-49)84-73(109)60-41-114-113-40-59(87-74(110)61-14-11-29-91(61)76(112)58(32-42(2)3)81-63(98)39-90(30-27-78-44(5)93)31-28-79-45(6)94)72(108)86-57(37-65(101)102)71(107)83-54(35-48-19-25-52(96)26-20-48)69(105)82-53(33-47-17-23-51(95)24-18-47)68(104)80-38-62(97)89-66(43(4)92)75(111)88-60;1-4-24-11-12-25-10-7-19-16(23)13-20(8-5-17-14(2)21)9-6-18-15(3)22;;;;;;;;/h8-10,12-13,15-26,41-42,54-64,68,98,103-104H,4-7,11,14,27-40H2,1-3H3,(H,81,110)(H,82,112)(H,83,99)(H,84,100)(H,85,111)(H,86,101)(H,87,102)(H,88,113)(H,89,115)(H,90,118)(H,91,114)(H,92,117)(H,93,116)(H,94,119)(H,95,120)(H,96,105)(H,106,107)(H,108,109);8-10,12-13,15-26,42-43,53-61,66,92,95-96H,5-7,11,14,27-41H2,1-4H3,(H,77,103)(H,78,93)(H,79,94)(H,80,104)(H,81,98)(H,82,105)(H,83,107)(H,84,109)(H,85,106)(H,86,108)(H,87,110)(H,88,111)(H,89,97)(H,99,100)(H,101,102);2-13H2,1H3,(H,17,21)(H,18,22)(H,19,23);;;;;;;;/q-4;2*-2;;;;;;;;/t42?,54-,55-,56-,57-,58-,59?,60?,61?,62-,63-,64-,68-;43?,53-,54-,55-,56-,57-,58?,59-,60-,61-,66-;;;;;;;;;/m00........./s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium?
(3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium has a molecular weight of 4988.20 g/mol, XLogP of -9.46, 81 rotatable bonds, 42 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-(ethylamino)-4-oxobutanoic acid;2-[bis[2-(acetylamino)ethyl]amino]-N-[2-(2-ethoxyethoxy)ethyl]acetamide;(3S)-4-[2-[2,3-bis(acetylamino)propanoylamino]ethylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[2-[2,3-bis(acetylamino)propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium is sourced from PubChem (CID 158612354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).