3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C40H60ClN9O12 — CID 170069928

About 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 170069928) has the molecular formula C40H60ClN9O12 and a molecular weight of 894.42 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 170069928
• Molecular Formula: C40H60ClN9O12
• Molecular Weight: 894.42 g/mol
• Exact Mass: 893.40
• IUPAC Name: 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C40H60ClN9O12/c41-36-38(43)48-37(42)31(47-36)39(62)49-40(44)46-15-3-1-2-4-22-5-10-24(11-6-22)25-12-7-23(8-13-25)9-14-30(57)45-16-17-50(18-26(53)32(58)34(60)28(55)20-51)19-27(54)33(59)35(61)29(56)21-52/h5-8,10-13,26-29,32-35,51-56,58-61H,1-4,9,14-21H2,(H,45,57)(H4,42,43,48)(H3,44,46,49,62)/t26-,27-,28+,29+,32+,33+,34+,35+/m0/s1
• InChIKey: ARLWUUGYOFJZPM-NKJNUDMGSA-N
• XLogP: -3.36
• TPSA: 379.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.42
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 170069928) is 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCCc1ccc(-c2ccc(CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is ARLWUUGYOFJZPM-NKJNUDMGSA-N. The full InChI is InChI=1S/C40H60ClN9O12/c41-36-38(43)48-37(42)31(47-36)39(62)49-40(44)46-15-3-1-2-4-22-5-10-24(11-6-22)25-12-7-23(8-13-25)9-14-30(57)45-16-17-50(18-26(53)32(58)34(60)28(55)20-51)19-27(54)33(59)35(61)29(56)21-52/h5-8,10-13,26-29,32-35,51-56,58-61H,1-4,9,14-21H2,(H,45,57)(H4,42,43,48)(H3,44,46,49,62)/t26-,27-,28+,29+,32+,33+,34+,35+/m0/s1.

What are the key properties of 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 894.42 g/mol, XLogP of -3.36, 26 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[5-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 170069928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).