sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)

C137H189GdN31NaO43S2 — CID 162107399

About sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)

sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+) (PubChem CID 162107399) has the molecular formula C137H189GdN31NaO43S2 and a molecular weight of 3202.57 g/mol. Its IUPAC name is sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)
• PubChem CID: 162107399
• Molecular Formula: C137H189GdN31NaO43S2
• Molecular Weight: 3202.57 g/mol
• Exact Mass: 3201.21
• IUPAC Name: sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C1=N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CON3CCC[C@@H]3C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNOCCCCC(=O)NCCC3(N(CC(=O)[O-])CC(=O)[O-])CN(CC(=O)[O-])[C@H]4CCCC[C@@H]4N(CC(=O)[O-])C3)C(N)=O)CC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCOC2=N3)CCCO1.[Gd+3].[Na+]
• InChI: InChI=1S/C137H193N31O43S2.Gd.Na/c1-79-123(192)154-96(38-40-115(179)180)126(195)159-102(71-169)131(200)156-101(59-85-63-145-92-29-12-9-26-89(85)92)130(199)164-121(80(2)170)134(203)158-98(56-82-22-5-4-6-23-82)128(197)160-103(75-212-213-76-104(136-163-94(124(193)150-79)31-20-48-209-136)161-125(194)95-32-21-47-208-135(162-95)97(37-39-108(138)172)155-129(198)99(151-81(3)171)57-83-61-143-90-27-10-7-24-87(83)90)132(201)157-100(58-84-62-144-91-28-11-8-25-88(84)91)127(196)152-86(60-116(181)182)72-211-168-46-19-35-107(168)133(202)148-65-111(175)146-64-110(174)147-66-112(176)153-93(122(139)191)30-15-17-42-140-113(177)73-206-54-52-204-50-44-142-114(178)74-207-55-53-205-51-45-149-210-49-18-16-36-109(173)141-43-41-137(167(69-119(187)188)70-120(189)190)77-165(67-117(183)184)105-33-13-14-34-106(105)166(78-137)68-118(185)186;;/h4-12,22-29,61-63,79-80,86,93-107,121,143-145,149,169-170H,13-21,30-60,64-78H2,1-3H3,(H2,138,172)(H2,139,191)(H,140,177)(H,141,173)(H,142,178)(H,146,175)(H,147,174)(H,148,202)(H,150,193)(H,151,171)(H,152,196)(H,153,176)(H,154,192)(H,155,198)(H,156,200)(H,157,201)(H,158,203)(H,159,195)(H,160,197)(H,161,194)(H,164,199)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190);;/q;+3;+1/p-4/t79-,80?,86+,93?,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107+,121-;;/m0../s1
• InChIKey: ZFRMTZKLZGWXAO-OCAMSPBISA-J
• XLogP: -14.86
• TPSA: 1085.58 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 50
• Rotatable Bonds: 79
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3202.57
LogP ≤ 5	-14.86
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)?

The IUPAC name of sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+) (CID 162107399) is sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+).

What is the SMILES notation for sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)?

The canonical SMILES for sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+) is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C1=N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CON3CCC[C@@H]3C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNOCCCCC(=O)NCCC3(N(CC(=O)[O-])CC(=O)[O-])CN(CC(=O)[O-])[C@H]4CCCC[C@@H]4N(CC(=O)[O-])C3)C(N)=O)CC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCOC2=N3)CCCO1.[Gd+3].[Na+].

What is the InChIKey of sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)?

The InChIKey is ZFRMTZKLZGWXAO-OCAMSPBISA-J. The full InChI is InChI=1S/C137H193N31O43S2.Gd.Na/c1-79-123(192)154-96(38-40-115(179)180)126(195)159-102(71-169)131(200)156-101(59-85-63-145-92-29-12-9-26-89(85)92)130(199)164-121(80(2)170)134(203)158-98(56-82-22-5-4-6-23-82)128(197)160-103(75-212-213-76-104(136-163-94(124(193)150-79)31-20-48-209-136)161-125(194)95-32-21-47-208-135(162-95)97(37-39-108(138)172)155-129(198)99(151-81(3)171)57-83-61-143-90-27-10-7-24-87(83)90)132(201)157-100(58-84-62-144-91-28-11-8-25-88(84)91)127(196)152-86(60-116(181)182)72-211-168-46-19-35-107(168)133(202)148-65-111(175)146-64-110(174)147-66-112(176)153-93(122(139)191)30-15-17-42-140-113(177)73-206-54-52-204-50-44-142-114(178)74-207-55-53-205-51-45-149-210-49-18-16-36-109(173)141-43-41-137(167(69-119(187)188)70-120(189)190)77-165(67-117(183)184)105-33-13-14-34-106(105)166(78-137)68-118(185)186;;/h4-12,22-29,61-63,79-80,86,93-107,121,143-145,149,169-170H,13-21,30-60,64-78H2,1-3H3,(H2,138,172)(H2,139,191)(H,140,177)(H,141,173)(H,142,178)(H,146,175)(H,147,174)(H,148,202)(H,150,193)(H,151,171)(H,152,196)(H,153,176)(H,154,192)(H,155,198)(H,156,200)(H,157,201)(H,158,203)(H,159,195)(H,160,197)(H,161,194)(H,164,199)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190);;/q;+3;+1/p-4/t79-,80?,86+,93?,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107+,121-;;/m0../s1.

What are the key properties of sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+)?

sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+) has a molecular weight of 3202.57 g/mol, XLogP of -14.86, 79 rotatable bonds, 29 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[(5aS,9aS)-3-[2-[5-[2-[2-[2-[2-[2-[2-[[5-[[2-[[2-[[2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(1S,4S,7S,10S,13S,16S,19S,22R,27R)-27-[[(4S)-2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutyl]-4,5,6,7-tetrahydro-1,3-oxazepine-4-carbonyl]amino]-19-benzyl-7-(2-carboxyethyl)-16-(1-hydroxyethyl)-10-(hydroxymethyl)-13-(1H-indol-3-ylmethyl)-4-methyl-2,5,8,11,14,17,20-heptaoxo-29-oxa-24,25-dithia-3,6,9,12,15,18,21,33-octazabicyclo[26.4.1]tritriacont-28(33)-ene-22-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropoxy]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxypentanoylamino]ethyl]-3-[bis(carboxylatomethyl)amino]-5-(carboxylatomethyl)-2,4,5a,6,7,8,9,9a-octahydrobenzo[b][1,4]diazepin-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 162107399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).