gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide

C50H72GaN9O20 — CID 158265132

About gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide

gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide (PubChem CID 158265132) has the molecular formula C50H72GaN9O20 and a molecular weight of 1188.89 g/mol. Its IUPAC name is gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide.

Molecular Properties

• Compound Name: gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide
• PubChem CID: 158265132
• Molecular Formula: C50H72GaN9O20
• Molecular Weight: 1188.89 g/mol
• Exact Mass: 1187.41
• IUPAC Name: gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CCC(C(=O)O)N1CCN(CC=O)CCN(CC=O)CCN(CC(=O)[O-])CC1)C(=O)CC(Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.[Ga+3].[OH-].[OH-]
• InChI: InChI=1S/C50H71N9O18.Ga.2H2O/c1-32(42(65)24-35(22-37-27-51-31-52-37)48(73)54-39(29-62)43(66)25-34(21-33-5-3-2-4-6-33)47(72)55-40(30-63)49(74)75)53-46(71)36(26-44(67)68)23-38(64)7-8-41(50(76)77)59-15-13-57(18-20-61)10-9-56(17-19-60)11-12-58(14-16-59)28-45(69)70;;;/h2-6,19-20,27,31-32,34-36,39-41,62-63H,7-18,21-26,28-30H2,1H3,(H,51,52)(H,53,71)(H,54,73)(H,55,72)(H,67,68)(H,69,70)(H,74,75)(H,76,77);;2*1H2/q;+3;;/p-3/t32-,34+,35?,36-,39-,40-,41?;;;/m0.../s1
• InChIKey: ABWYGSKJJANJQI-FVVGOXLZSA-K
• XLogP: -5.19
• TPSA: 466.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.89
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide?

The IUPAC name of gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide (CID 158265132) is gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide.

What is the SMILES notation for gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide?

The canonical SMILES for gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide is C[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CCC(C(=O)O)N1CCN(CC=O)CCN(CC=O)CCN(CC(=O)[O-])CC1)C(=O)CC(Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.[Ga+3].[OH-].[OH-].

What is the InChIKey of gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide?

The InChIKey is ABWYGSKJJANJQI-FVVGOXLZSA-K. The full InChI is InChI=1S/C50H71N9O18.Ga.2H2O/c1-32(42(65)24-35(22-37-27-51-31-52-37)48(73)54-39(29-62)43(66)25-34(21-33-5-3-2-4-6-33)47(72)55-40(30-63)49(74)75)53-46(71)36(26-44(67)68)23-38(64)7-8-41(50(76)77)59-15-13-57(18-20-61)10-9-56(17-19-60)11-12-58(14-16-59)28-45(69)70;;;/h2-6,19-20,27,31-32,34-36,39-41,62-63H,7-18,21-26,28-30H2,1H3,(H,51,52)(H,53,71)(H,54,73)(H,55,72)(H,67,68)(H,69,70)(H,74,75)(H,76,77);;2*1H2/q;+3;;/p-3/t32-,34+,35?,36-,39-,40-,41?;;;/m0.../s1.

What are the key properties of gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide?

gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide has a molecular weight of 1188.89 g/mol, XLogP of -5.19, 34 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for gallium;2-[4-[(6S)-7-[[(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]-1-carboxy-6-(carboxymethyl)-4,7-dioxoheptyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;dihydroxide is sourced from PubChem (CID 158265132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).