3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C37H52ClN13O7 — CID 169109924

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109924) has the molecular formula C37H52ClN13O7 and a molecular weight of 826.36 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 169109924
• Molecular Formula: C37H52ClN13O7
• Molecular Weight: 826.36 g/mol
• Exact Mass: 825.38
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3nn[nH]n3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C37H52ClN13O7/c38-32-34(40)46-33(39)29(45-32)36(58)47-37(41)43-18-4-1-5-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-28(55)44-25(35-48-50-51-49-35)6-2-3-17-42-19-26(53)30(56)31(57)27(54)20-52/h7-10,12-15,25-27,30-31,42,52-54,56-57H,1-6,11,16-20H2,(H,44,55)(H4,39,40,46)(H3,41,43,47,58)(H,48,49,50,51)/t25-,26-,27+,30+,31+/m0/s1
• InChIKey: IUTKTIBDEGKLED-BJMBOOFESA-N
• XLogP: -0.47
• TPSA: 342.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.36
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109924) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3nn[nH]n3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is IUTKTIBDEGKLED-BJMBOOFESA-N. The full InChI is InChI=1S/C37H52ClN13O7/c38-32-34(40)46-33(39)29(45-32)36(58)47-37(41)43-18-4-1-5-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-28(55)44-25(35-48-50-51-49-35)6-2-3-17-42-19-26(53)30(56)31(57)27(54)20-52/h7-10,12-15,25-27,30-31,42,52-54,56-57H,1-6,11,16-20H2,(H,44,55)(H4,39,40,46)(H3,41,43,47,58)(H,48,49,50,51)/t25-,26-,27+,30+,31+/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 826.36 g/mol, XLogP of -0.47, 23 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[[(1S)-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).