(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

C92H119Gd4N19O24S2-4 — CID 59098697

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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium (PubChem CID 59098697) has the molecular formula C92H119Gd4N19O24S2-4 and a molecular weight of 2568.21 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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium
• PubChem CID: 59098697
• Molecular Formula: C92H119Gd4N19O24S2-4
• Molecular Weight: 2568.21 g/mol
• Exact Mass: 2569.51
• 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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium
• SMILES: [CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCc1cccc(CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)C(CC(C)C)NC(=O)CN(CCNC([CH2-])=O)CCNC([CH2-])=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N2)c1.[Gd].[Gd].[Gd].[Gd]
• InChI: InChI=1S/C92H119N19O24S2.4Gd/c1-53(2)39-73(100-79(121)50-110(37-32-95-57(6)115)38-33-96-58(7)116)92(135)111-34-12-17-76(111)90(133)106-74-51-136-137-52-75(107-91(134)82(54(3)112)108-77(119)48-99-83(126)68(41-60-20-26-66(117)27-21-60)101-85(128)69(43-61-22-28-67(118)29-23-61)102-87(130)72(45-81(124)125)105-88(74)131)89(132)103-70(42-59-18-24-65(25-19-59)64-15-9-8-10-16-64)86(129)104-71(44-80(122)123)84(127)98-47-63-14-11-13-62(40-63)46-97-78(120)49-109(35-30-93-55(4)113)36-31-94-56(5)114;;;;/h8-11,13-16,18-29,40,53-54,68-76,82,112,117-118H,4-7,12,17,30-39,41-52H2,1-3H3,(H,93,113)(H,94,114)(H,95,115)(H,96,116)(H,97,120)(H,98,127)(H,99,126)(H,100,121)(H,101,128)(H,102,130)(H,103,132)(H,104,129)(H,105,131)(H,106,133)(H,107,134)(H,108,119)(H,122,123)(H,124,125);;;;/q-4;;;;/t54?,68-,69-,70-,71-,72-,73?,74-,75-,76-,82-;;;;/m0..../s1
• InChIKey: VSIPUHIMOMZVAJ-YOLWCACSSA-N
• XLogP: -3.63
• TPSA: 627.68 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2568.21
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium (CID 59098697) 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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium is [CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCc1cccc(CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)C(CC(C)C)NC(=O)CN(CCNC([CH2-])=O)CCNC([CH2-])=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N2)c1.[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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium?

The InChIKey is VSIPUHIMOMZVAJ-YOLWCACSSA-N. The full InChI is InChI=1S/C92H119N19O24S2.4Gd/c1-53(2)39-73(100-79(121)50-110(37-32-95-57(6)115)38-33-96-58(7)116)92(135)111-34-12-17-76(111)90(133)106-74-51-136-137-52-75(107-91(134)82(54(3)112)108-77(119)48-99-83(126)68(41-60-20-26-66(117)27-21-60)101-85(128)69(43-61-22-28-67(118)29-23-61)102-87(130)72(45-81(124)125)105-88(74)131)89(132)103-70(42-59-18-24-65(25-19-59)64-15-9-8-10-16-64)86(129)104-71(44-80(122)123)84(127)98-47-63-14-11-13-62(40-63)46-97-78(120)49-109(35-30-93-55(4)113)36-31-94-56(5)114;;;;/h8-11,13-16,18-29,40,53-54,68-76,82,112,117-118H,4-7,12,17,30-39,41-52H2,1-3H3,(H,93,113)(H,94,114)(H,95,115)(H,96,116)(H,97,120)(H,98,127)(H,99,126)(H,100,121)(H,101,128)(H,102,130)(H,103,132)(H,104,129)(H,105,131)(H,106,133)(H,107,134)(H,108,119)(H,122,123)(H,124,125);;;;/q-4;;;;/t54?,68-,69-,70-,71-,72-,73?,74-,75-,76-,82-;;;;/m0..../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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium has a molecular weight of 2568.21 g/mol, XLogP of -3.63, 43 rotatable bonds, 21 hydrogen bond donors, and 26 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-[[3-[[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-4-oxobutanoic acid;gadolinium is sourced from PubChem (CID 59098697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).