trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate

C39H54N12Na3O18-3 — CID 59866559

About trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate

trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate (PubChem CID 59866559) has the molecular formula C39H54N12Na3O18-3 and a molecular weight of 1047.90 g/mol. Its IUPAC name is trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate
• PubChem CID: 59866559
• Molecular Formula: C39H54N12Na3O18-3
• Molecular Weight: 1047.90 g/mol
• Exact Mass: 1047.34
• IUPAC Name: trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CNC(=O)CC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O)C(=O)N32.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C39H60N12O18.3Na/c40-39(41)42-7-1-2-22-34(64)44-15-27(53)45-23(13-28(54)55)35(65)47-33-20(12-21-3-4-24(36(66)46-22)51(21)37(33)67)14-43-26(52)6-5-25(38(68)69)50(10-8-48(16-29(56)57)17-30(58)59)11-9-49(18-31(60)61)19-32(62)63;;;/h20-25,33H,1-19H2,(H,43,52)(H,44,64)(H,45,53)(H,46,66)(H,47,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,68,69)(H4,40,41,42);;;/q;3*+1/p-6/t20-,21-,22-,23-,24-,25-,33+;;;/m0.../s1
• InChIKey: BWWDEICRSKHPFH-FRDJJEGPSA-H
• XLogP: -23.92
• TPSA: 480.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.90
LogP ≤ 5	-23.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate?

The IUPAC name of trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate (CID 59866559) is trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate.

What is the SMILES notation for trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate?

The canonical SMILES for trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate is NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CNC(=O)CC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O)C(=O)N32.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate?

The InChIKey is BWWDEICRSKHPFH-FRDJJEGPSA-H. The full InChI is InChI=1S/C39H60N12O18.3Na/c40-39(41)42-7-1-2-22-34(64)44-15-27(53)45-23(13-28(54)55)35(65)47-33-20(12-21-3-4-24(36(66)46-22)51(21)37(33)67)14-43-26(52)6-5-25(38(68)69)50(10-8-48(16-29(56)57)17-30(58)59)11-9-49(18-31(60)61)19-32(62)63;;;/h20-25,33H,1-19H2,(H,43,52)(H,44,64)(H,45,53)(H,46,66)(H,47,65)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,68,69)(H4,40,41,42);;;/q;3*+1/p-6/t20-,21-,22-,23-,24-,25-,33+;;;/m0.../s1.

What are the key properties of trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate?

trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate has a molecular weight of 1047.90 g/mol, XLogP of -23.92, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 59866559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).