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

C60H85Gd2N15O19S2-2 — CID 59098671

About 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

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 (PubChem CID 59098671) has the molecular formula C60H85Gd2N15O19S2-2 and a molecular weight of 1699.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59098671
• Molecular Formula: C60H85Gd2N15O19S2-2
• Molecular Weight: 1699.06 g/mol
• Exact Mass: 1699.41
• IUPAC Name: 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
• SMILES: [CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)NC)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/C60H85N15O19S2.2Gd/c1-32(2)22-43(67-48(82)27-64-47(81)26-65-50(84)29-74(20-17-62-34(4)77)21-18-63-35(5)78)60(94)75-19-7-8-46(75)58(92)71-45-31-96-95-30-44(53(87)61-6)72-59(93)52(33(3)76)73-49(83)28-66-54(88)40(23-36-9-13-38(79)14-10-36)68-55(89)41(24-37-11-15-39(80)16-12-37)69-56(90)42(25-51(85)86)70-57(45)91;;/h9-16,32-33,40-46,52,76,79-80H,4-5,7-8,17-31H2,1-3,6H3,(H,61,87)(H,62,77)(H,63,78)(H,64,81)(H,65,84)(H,66,88)(H,67,82)(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,83)(H,85,86);;/q-2;;/t33?,40-,41-,42-,43?,44-,45-,46-,52-;;/m0../s1
• InChIKey: REFJLFZVLBGVJV-ZJRMEWTISA-N
• XLogP: -6.14
• TPSA: 499.84 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.06
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)NC)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 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?

The InChIKey is REFJLFZVLBGVJV-ZJRMEWTISA-N. The full InChI is InChI=1S/C60H85N15O19S2.2Gd/c1-32(2)22-43(67-48(82)27-64-47(81)26-65-50(84)29-74(20-17-62-34(4)77)21-18-63-35(5)78)60(94)75-19-7-8-46(75)58(92)71-45-31-96-95-30-44(53(87)61-6)72-59(93)52(33(3)76)73-49(83)28-66-54(88)40(23-36-9-13-38(79)14-10-36)68-55(89)41(24-37-11-15-39(80)16-12-37)69-56(90)42(25-51(85)86)70-57(45)91;;/h9-16,32-33,40-46,52,76,79-80H,4-5,7-8,17-31H2,1-3,6H3,(H,61,87)(H,62,77)(H,63,78)(H,64,81)(H,65,84)(H,66,88)(H,67,82)(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,83)(H,85,86);;/q-2;;/t33?,40-,41-,42-,43?,44-,45-,46-,52-;;/m0../s1.

What are the key properties of 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?

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 has a molecular weight of 1699.06 g/mol, XLogP of -6.14, 26 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59098671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).