5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium

C155H223ClGd4N34O55S2-10 — CID 158900670

About 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium

5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium (PubChem CID 158900670) has the molecular formula C155H223ClGd4N34O55S2-10 and a molecular weight of 4171.26 g/mol. Its IUPAC name is 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium.

Molecular Properties

• Compound Name: 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium
• PubChem CID: 158900670
• Molecular Formula: C155H223ClGd4N34O55S2-10
• Molecular Weight: 4171.26 g/mol
• Exact Mass: 4171.18
• IUPAC Name: 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium
• SMILES: C=C(O)CN1CCN(CC(=O)[O-])CCN(C(CCC(=O)NC(CNC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)C(C)CC)cc2)C(=O)[O-])CCN(CC(=O)O)CC1.CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CNC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1.[Gd].[Gd].[Gd].[Gd]
• InChI: InChI=1S/C93H133ClN20O34S2.C62H100N14O21.4Gd/c1-53(2)36-62-86(139)104-67(89(142)101-63(83(136)95-3)38-54-4-9-57(115)10-5-54)51-149-150-52-68(91(144)114-44-59(117)41-71(114)90(143)103-64(84(137)97-43-75(121)98-62)40-56-8-16-72(118)60(94)37-56)105-85(138)61(13-19-76(122)123)100-87(140)65(39-55-6-11-58(116)12-7-55)102-88(141)66(99-74(120)18-15-70(93(147)148)113-34-30-110(49-81(132)133)26-22-107(46-78(126)127)23-27-111(31-35-113)50-82(134)135)42-96-73(119)17-14-69(92(145)146)112-32-28-108(47-79(128)129)24-20-106(45-77(124)125)21-25-109(29-33-112)48-80(130)131;1-5-41(2)43(4)58(91)68-46(10-13-50(63)78)59(92)65-32-44-6-8-45(9-7-44)33-66-60(93)47(67-52(80)15-12-49(62(96)97)76-30-24-71(37-54(83)84)18-16-69(35-42(3)77)17-19-72(25-31-76)38-55(85)86)34-64-51(79)14-11-48(61(94)95)75-28-26-73(39-56(87)88)22-20-70(36-53(81)82)21-23-74(27-29-75)40-57(89)90;;;;/h4-12,16,37,53,59,61-71,115-118H,13-15,17-36,38-52H2,1-3H3,(H,95,136)(H,96,119)(H,97,137)(H,98,121)(H,99,120)(H,100,140)(H,101,142)(H,102,141)(H,103,143)(H,104,139)(H,105,138)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,145,146)(H,147,148);6-9,41,43,46-49,77H,3,5,10-40H2,1-2,4H3,(H2,63,78)(H,64,79)(H,65,92)(H,66,93)(H,67,80)(H,68,91)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,94,95)(H,96,97);;;;/p-10/t59-,61-,62+,63+,64+,65+,66?,67+,68+,69?,70?,71+;41?,43-,46-,47?,48?,49?;;;;/m10..../s1
• InChIKey: JFKCNBSOQCWYIF-VWVRSXQISA-D
• XLogP: -23.96
• TPSA: 1307.09 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 67
• Rotatable Bonds: 83
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4171.26
LogP ≤ 5	-23.96
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium?

The IUPAC name of 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium (CID 158900670) is 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium.

What is the SMILES notation for 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium?

The canonical SMILES for 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium is C=C(O)CN1CCN(CC(=O)[O-])CCN(C(CCC(=O)NC(CNC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)C(C)CC)cc2)C(=O)[O-])CCN(CC(=O)O)CC1.CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CNC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1.[Gd].[Gd].[Gd].[Gd].

What is the InChIKey of 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium?

The InChIKey is JFKCNBSOQCWYIF-VWVRSXQISA-D. The full InChI is InChI=1S/C93H133ClN20O34S2.C62H100N14O21.4Gd/c1-53(2)36-62-86(139)104-67(89(142)101-63(83(136)95-3)38-54-4-9-57(115)10-5-54)51-149-150-52-68(91(144)114-44-59(117)41-71(114)90(143)103-64(84(137)97-43-75(121)98-62)40-56-8-16-72(118)60(94)37-56)105-85(138)61(13-19-76(122)123)100-87(140)65(39-55-6-11-58(116)12-7-55)102-88(141)66(99-74(120)18-15-70(93(147)148)113-34-30-110(49-81(132)133)26-22-107(46-78(126)127)23-27-111(31-35-113)50-82(134)135)42-96-73(119)17-14-69(92(145)146)112-32-28-108(47-79(128)129)24-20-106(45-77(124)125)21-25-109(29-33-112)48-80(130)131;1-5-41(2)43(4)58(91)68-46(10-13-50(63)78)59(92)65-32-44-6-8-45(9-7-44)33-66-60(93)47(67-52(80)15-12-49(62(96)97)76-30-24-71(37-54(83)84)18-16-69(35-42(3)77)17-19-72(25-31-76)38-55(85)86)34-64-51(79)14-11-48(61(94)95)75-28-26-73(39-56(87)88)22-20-70(36-53(81)82)21-23-74(27-29-75)40-57(89)90;;;;/h4-12,16,37,53,59,61-71,115-118H,13-15,17-36,38-52H2,1-3H3,(H,95,136)(H,96,119)(H,97,137)(H,98,121)(H,99,120)(H,100,140)(H,101,142)(H,102,141)(H,103,143)(H,104,139)(H,105,138)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,145,146)(H,147,148);6-9,41,43,46-49,77H,3,5,10-40H2,1-2,4H3,(H2,63,78)(H,64,79)(H,65,92)(H,66,93)(H,67,80)(H,68,91)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,94,95)(H,96,97);;;;/p-10/t59-,61-,62+,63+,64+,65+,66?,67+,68+,69?,70?,71+;41?,43-,46-,47?,48?,49?;;;;/m10..../s1.

What are the key properties of 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium?

5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium has a molecular weight of 4171.26 g/mol, XLogP of -23.96, 83 rotatable bonds, 28 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[4-[[[(2S)-5-amino-2-[[(2S)-2,3-dimethylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-2-[[4-carboxylato-4-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-oxopropyl]amino]-2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoate;5-[[2-[[4-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-3-[[(2S)-1-[[(2R)-4-carboxy-1-[[(3R,8R,11S,17S,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-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]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-oxo-2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate;gadolinium is sourced from PubChem (CID 158900670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).