(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

C69H101Gd2N15O22S2-2 — CID 59098690

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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium (PubChem CID 59098690) has the molecular formula C69H101Gd2N15O22S2-2 and a molecular weight of 1871.28 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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium
• PubChem CID: 59098690
• Molecular Formula: C69H101Gd2N15O22S2-2
• Molecular Weight: 1871.28 g/mol
• Exact Mass: 1871.52
• 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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium
• SMILES: [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)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOC)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.[Gd].[Gd]
• InChI: InChI=1S/C69H101N15O22S2.2Gd/c1-37(2)27-50(74-56(91)34-83(24-20-70-40(6)86)25-21-71-41(7)87)69(105)84-23-10-11-53(84)65(101)79-51-35-107-108-36-52(68(104)82(8)54(28-38(3)4)66(102)78-48(31-57(92)93)60(96)72-22-26-106-9)80-67(103)59(39(5)85)81-55(90)33-73-61(97)46(29-42-12-16-44(88)17-13-42)75-62(98)47(30-43-14-18-45(89)19-15-43)76-63(99)49(32-58(94)95)77-64(51)100;;/h12-19,37-39,46-54,59,85,88-89H,6-7,10-11,20-36H2,1-5,8-9H3,(H,70,86)(H,71,87)(H,72,96)(H,73,97)(H,74,91)(H,75,98)(H,76,99)(H,77,100)(H,78,102)(H,79,101)(H,80,103)(H,81,90)(H,92,93)(H,94,95);;/q-2;;/t39?,46-,47-,48-,49-,50?,51-,52-,53-,54-,59-;;/m0../s1
• InChIKey: DVKPVPUONCOGQC-PAPWAOAOSA-N
• XLogP: -4.52
• TPSA: 537.58 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.28
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium (CID 59098690) 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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium is [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)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOC)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.[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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium?

The InChIKey is DVKPVPUONCOGQC-PAPWAOAOSA-N. The full InChI is InChI=1S/C69H101N15O22S2.2Gd/c1-37(2)27-50(74-56(91)34-83(24-20-70-40(6)86)25-21-71-41(7)87)69(105)84-23-10-11-53(84)65(101)79-51-35-107-108-36-52(68(104)82(8)54(28-38(3)4)66(102)78-48(31-57(92)93)60(96)72-22-26-106-9)80-67(103)59(39(5)85)81-55(90)33-73-61(97)46(29-42-12-16-44(88)17-13-42)75-62(98)47(30-43-14-18-45(89)19-15-43)76-63(99)49(32-58(94)95)77-64(51)100;;/h12-19,37-39,46-54,59,85,88-89H,6-7,10-11,20-36H2,1-5,8-9H3,(H,70,86)(H,71,87)(H,72,96)(H,73,97)(H,74,91)(H,75,98)(H,76,99)(H,77,100)(H,78,102)(H,79,101)(H,80,103)(H,81,90)(H,92,93)(H,94,95);;/q-2;;/t39?,46-,47-,48-,49-,50?,51-,52-,53-,54-,59-;;/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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium has a molecular weight of 1871.28 g/mol, XLogP of -4.52, 33 rotatable bonds, 17 hydrogen bond donors, and 23 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]-methylamino]-4-methylpentanoyl]amino]-4-(2-methoxyethylamino)-4-oxobutanoic acid;gadolinium is sourced from PubChem (CID 59098690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).