digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)

C84H114Ga2N24O27 — CID 175947486

About digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)

digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate) (PubChem CID 175947486) has the molecular formula C84H114Ga2N24O27 and a molecular weight of 2043.33 g/mol. Its IUPAC name is digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate).

Molecular Properties

• Compound Name: digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)
• PubChem CID: 175947486
• Molecular Formula: C84H114Ga2N24O27
• Molecular Weight: 2043.33 g/mol
• Exact Mass: 2040.70
• IUPAC Name: digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN[13C](=O)[13CH]([13CH2]O)[15NH]C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN[13C](=O)[13CH]([13CH2]O)[15NH]C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN[13C](=O)[13CH]([13CH2]O)[15NH]C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Ga+3].[Ga+3]
• InChI: InChI=1S/3C28H40N8O9.2Ga/c3*29-27(44)21(11-18-12-30-20-4-2-1-3-19(18)20)32-23(38)13-31-28(45)22(17-37)33-24(39)14-34-5-7-35(15-25(40)41)9-10-36(8-6-34)16-26(42)43;;/h3*1-4,12,21-22,30,37H,5-11,13-17H2,(H2,29,44)(H,31,45)(H,32,38)(H,33,39)(H,40,41)(H,42,43);;/q;;;2*+3/p-6/t3*21-,22?;;/m000../s1/i3*17+1,22+1,28+1,33+1
• InChIKey: RHTZJJOGVVGQLV-JLTBYFGBSA-H
• XLogP: -19.68
• TPSA: 769.17 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.33
LogP ≤ 5	-19.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)?

The IUPAC name of digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate) (CID 175947486) is digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate).

What is the SMILES notation for digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)?

The canonical SMILES for digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate) is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN[13C](=O)[13CH]([13CH2]O)[15NH]C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN[13C](=O)[13CH]([13CH2]O)[15NH]C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN[13C](=O)[13CH]([13CH2]O)[15NH]C(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Ga+3].[Ga+3].

What is the InChIKey of digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)?

The InChIKey is RHTZJJOGVVGQLV-JLTBYFGBSA-H. The full InChI is InChI=1S/3C28H40N8O9.2Ga/c3*29-27(44)21(11-18-12-30-20-4-2-1-3-19(18)20)32-23(38)13-31-28(45)22(17-37)33-24(39)14-34-5-7-35(15-25(40)41)9-10-36(8-6-34)16-26(42)43;;/h3*1-4,12,21-22,30,37H,5-11,13-17H2,(H2,29,44)(H,31,45)(H,32,38)(H,33,39)(H,40,41)(H,42,43);;/q;;;2*+3/p-6/t3*21-,22?;;/m000../s1/i3*17+1,22+1,28+1,33+1;;.

What are the key properties of digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)?

digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate) has a molecular weight of 2043.33 g/mol, XLogP of -19.68, 45 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate) is sourced from PubChem (CID 175947486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).