gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C59H80GaN11O20S — CID 158165944

About gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 158165944) has the molecular formula C59H80GaN11O20S and a molecular weight of 1365.14 g/mol. Its IUPAC name is gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 158165944
• Molecular Formula: C59H80GaN11O20S
• Molecular Weight: 1365.14 g/mol
• Exact Mass: 1363.46
• IUPAC Name: gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)COCCOCCNC(=S)Nc1ccc(CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)CC(Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.[Ga+3]
• InChI: InChI=1S/C59H83N11O20S.Ga/c1-38(49(74)26-42(24-45-29-60-37-62-45)57(86)65-47(34-71)50(75)27-41(23-39-5-3-2-4-6-39)56(85)66-48(35-72)58(87)88)63-55(84)43(28-51(76)77)25-46(73)36-90-22-21-89-20-11-61-59(91)64-44-9-7-40(8-10-44)30-67-12-14-68(31-52(78)79)16-18-70(33-54(82)83)19-17-69(15-13-67)32-53(80)81;/h2-10,29,37-38,41-43,47-48,71-72H,11-28,30-36H2,1H3,(H,60,62)(H,63,84)(H,65,86)(H,66,85)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,87,88)(H2,61,64,91);/q;+3/p-3/t38-,41?,42+,43-,47-,48-;/m0./s1
• InChIKey: FWVNVLPVNWTQJJ-BVCFWMQGSA-K
• XLogP: -6.45
• TPSA: 458.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.14
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 158165944) is gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)COCCOCCNC(=S)Nc1ccc(CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)CC(Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.[Ga+3].

What is the InChIKey of gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is FWVNVLPVNWTQJJ-BVCFWMQGSA-K. The full InChI is InChI=1S/C59H83N11O20S.Ga/c1-38(49(74)26-42(24-45-29-60-37-62-45)57(86)65-47(34-71)50(75)27-41(23-39-5-3-2-4-6-39)56(85)66-48(35-72)58(87)88)63-55(84)43(28-51(76)77)25-46(73)36-90-22-21-89-20-11-61-59(91)64-44-9-7-40(8-10-44)30-67-12-14-68(31-52(78)79)16-18-70(33-54(82)83)19-17-69(15-13-67)32-53(80)81;/h2-10,29,37-38,41-43,47-48,71-72H,11-28,30-36H2,1H3,(H,60,62)(H,63,84)(H,65,86)(H,66,85)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,87,88)(H2,61,64,91);/q;+3/p-3/t38-,41?,42+,43-,47-,48-;/m0./s1.

What are the key properties of gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1365.14 g/mol, XLogP of -6.45, 40 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for gallium 2-[4-[[4-[2-[2-[(4S)-5-[[(2S,5R)-6-[[(2S,5R)-5-benzyl-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-5-(1H-imidazol-5-ylmethyl)-3,6-dioxohexan-2-yl]amino]-4-(carboxymethyl)-2,5-dioxopentoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 158165944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).