sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane

C128H175GdN29NaO37S2 — CID 162190750

About sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane

sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane (PubChem CID 162190750) has the molecular formula C128H175GdN29NaO37S2 and a molecular weight of 2956.35 g/mol. Its IUPAC name is sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane.

Molecular Properties

• Compound Name: sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane
• PubChem CID: 162190750
• Molecular Formula: C128H175GdN29NaO37S2
• Molecular Weight: 2956.35 g/mol
• Exact Mass: 2955.13
• IUPAC Name: sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane
• 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(CCCCNCOCCCC(=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.CCC.[Gd+3].[Na+]
• InChI: InChI=1S/C125H171N29O37S2.C3H8.Gd.Na/c1-69-111(176)140-86(37-39-103(163)164)114(179)145-92(62-155)119(184)142-91(50-75-54-132-82-28-12-9-25-79(75)82)118(183)150-109(70(2)156)122(187)144-88(47-72-21-5-4-6-22-72)116(181)146-93(64-192-193-65-94(124-149-84(112(177)136-69)30-18-46-190-124)147-113(178)85-31-19-45-189-123(148-85)87(36-38-98(126)158)141-117(182)89(137-71(3)157)48-73-52-130-80-26-10-7-23-77(73)80)120(185)143-90(49-74-53-131-81-27-11-8-24-78(74)81)115(180)138-76(51-104(165)166)63-191-154-43-17-34-97(154)121(186)135-56-101(161)133-55-100(160)134-57-102(162)139-83(110(127)175)29-15-16-41-128-68-188-44-20-35-99(159)129-42-40-125(153(60-107(171)172)61-108(173)174)66-151(58-105(167)168)95-32-13-14-33-96(95)152(67-125)59-106(169)170;1-3-2;;/h4-12,21-28,52-54,69-70,76,83-97,109,128,130-132,155-156H,13-20,29-51,55-68H2,1-3H3,(H2,126,158)(H2,127,175)(H,129,159)(H,133,161)(H,134,160)(H,135,186)(H,136,177)(H,137,157)(H,138,180)(H,139,162)(H,140,176)(H,141,182)(H,142,184)(H,143,185)(H,144,187)(H,145,179)(H,146,181)(H,147,178)(H,150,183)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174);3H2,1-2H3;;/q;;+3;+1/p-4/t69-,70?,76+,83?,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97+,109-;;;/m0.../s1
• InChIKey: ZQGPJXZLEAJTER-AVRJKXGESA-J
• XLogP: -12.09
• TPSA: 990.46 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 44
• Rotatable Bonds: 63
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2956.35
LogP ≤ 5	-12.09
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane?

The IUPAC name of sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane (CID 162190750) is sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane.

What is the SMILES notation for sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane?

The canonical SMILES for sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane 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(CCCCNCOCCCC(=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.CCC.[Gd+3].[Na+].

What is the InChIKey of sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane?

The InChIKey is ZQGPJXZLEAJTER-AVRJKXGESA-J. The full InChI is InChI=1S/C125H171N29O37S2.C3H8.Gd.Na/c1-69-111(176)140-86(37-39-103(163)164)114(179)145-92(62-155)119(184)142-91(50-75-54-132-82-28-12-9-25-79(75)82)118(183)150-109(70(2)156)122(187)144-88(47-72-21-5-4-6-22-72)116(181)146-93(64-192-193-65-94(124-149-84(112(177)136-69)30-18-46-190-124)147-113(178)85-31-19-45-189-123(148-85)87(36-38-98(126)158)141-117(182)89(137-71(3)157)48-73-52-130-80-26-10-7-23-77(73)80)120(185)143-90(49-74-53-131-81-27-11-8-24-78(74)81)115(180)138-76(51-104(165)166)63-191-154-43-17-34-97(154)121(186)135-56-101(161)133-55-100(160)134-57-102(162)139-83(110(127)175)29-15-16-41-128-68-188-44-20-35-99(159)129-42-40-125(153(60-107(171)172)61-108(173)174)66-151(58-105(167)168)95-32-13-14-33-96(95)152(67-125)59-106(169)170;1-3-2;;/h4-12,21-28,52-54,69-70,76,83-97,109,128,130-132,155-156H,13-20,29-51,55-68H2,1-3H3,(H2,126,158)(H2,127,175)(H,129,159)(H,133,161)(H,134,160)(H,135,186)(H,136,177)(H,137,157)(H,138,180)(H,139,162)(H,140,176)(H,141,182)(H,142,184)(H,143,185)(H,144,187)(H,145,179)(H,146,181)(H,147,178)(H,150,183)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174);3H2,1-2H3;;/q;;+3;+1/p-4/t69-,70?,76+,83?,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97+,109-;;;/m0.../s1.

What are the key properties of sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane?

sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane has a molecular weight of 2956.35 g/mol, XLogP of -12.09, 63 rotatable bonds, 27 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[(5aS,9aS)-3-[2-[4-[[[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]methoxy]butanoylamino]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+);propane is sourced from PubChem (CID 162190750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).