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

C98H131Gd4N21O26S2-4 — CID 161206157

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;(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

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 (PubChem CID 161206157) has the molecular formula C98H131Gd4N21O26S2-4 and a molecular weight of 2712.38 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;(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.

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;(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
• PubChem CID: 161206157
• Molecular Formula: C98H131Gd4N21O26S2-4
• Molecular Weight: 2712.38 g/mol
• Exact Mass: 2713.60
• 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;(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
• 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.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCc1cccc(CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc2ccc(-c3ccccc3)cc2)c1.[Gd].[Gd].[Gd].[Gd]
• InChI: InChI=1S/C60H85N15O19S2.C38H46N6O7.4Gd/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;1-26(20-29-12-14-33(15-13-29)32-10-5-4-6-11-32)37(50)43-34(22-36(48)49)38(51)42-24-31-9-7-8-30(21-31)23-41-35(47)25-44(18-16-39-27(2)45)19-17-40-28(3)46;;;;/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);4-15,21,26,34H,2-3,16-20,22-25H2,1H3,(H,39,45)(H,40,46)(H,41,47)(H,42,51)(H,43,50)(H,48,49);;;;/q2*-2;;;;/t33?,40-,41-,42-,43?,44-,45-,46-,52-;26-,34-;;;;/m00..../s1
• InChIKey: SZMHRIQSTMZLCS-HLRAUFIMSA-N
• XLogP: -4.51
• TPSA: 685.88 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2712.38
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

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;(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?

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;(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) 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;(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.

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;(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?

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;(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 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.[CH2-]C(=O)NCCN(CCNC([CH2-])=O)CC(=O)NCc1cccc(CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)Cc2ccc(-c3ccccc3)cc2)c1.[Gd].[Gd].[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;(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?

The InChIKey is SZMHRIQSTMZLCS-HLRAUFIMSA-N. The full InChI is InChI=1S/C60H85N15O19S2.C38H46N6O7.4Gd/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;1-26(20-29-12-14-33(15-13-29)32-10-5-4-6-11-32)37(50)43-34(22-36(48)49)38(51)42-24-31-9-7-8-30(21-31)23-41-35(47)25-44(18-16-39-27(2)45)19-17-40-28(3)46;;;;/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);4-15,21,26,34H,2-3,16-20,22-25H2,1H3,(H,39,45)(H,40,46)(H,41,47)(H,42,51)(H,43,50)(H,48,49);;;;/q2*-2;;;;/t33?,40-,41-,42-,43?,44-,45-,46-,52-;26-,34-;;;;/m00..../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;(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?

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 has a molecular weight of 2712.38 g/mol, XLogP of -4.51, 46 rotatable bonds, 23 hydrogen bond donors, and 28 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;(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 is sourced from PubChem (CID 161206157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).