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

C39H58ClN9O12 — CID 169109621

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

3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 169109621) has the molecular formula C39H58ClN9O12 and a molecular weight of 880.40 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 169109621
• Molecular Formula: C39H58ClN9O12
• Molecular Weight: 880.40 g/mol
• Exact Mass: 879.39
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(-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/C39H58ClN9O12/c40-35-37(42)47-36(41)30(46-35)38(61)48-39(43)45-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-29(56)44-15-16-49(17-25(52)31(57)33(59)27(54)19-50)18-26(53)32(58)34(60)28(55)20-51/h4-7,9-12,25-28,31-34,50-55,57-60H,1-3,8,13-20H2,(H,44,56)(H4,41,42,47)(H3,43,45,48,61)/t25-,26-,27+,28+,31+,32+,33+,34+/m0/s1
• InChIKey: IDKRFKXJUCNEPL-ZETGOQHESA-N
• XLogP: -3.75
• TPSA: 379.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.40
LogP ≤ 5	-3.75
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'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 169109621) is 3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-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'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is IDKRFKXJUCNEPL-ZETGOQHESA-N. The full InChI is InChI=1S/C39H58ClN9O12/c40-35-37(42)47-36(41)30(46-35)38(61)48-39(43)45-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-29(56)44-15-16-49(17-25(52)31(57)33(59)27(54)19-50)18-26(53)32(58)34(60)28(55)20-51/h4-7,9-12,25-28,31-34,50-55,57-60H,1-3,8,13-20H2,(H,44,56)(H4,41,42,47)(H3,43,45,48,61)/t25-,26-,27+,28+,31+,32+,33+,34+/m0/s1.

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

3,5-diamino-N-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 880.40 g/mol, XLogP of -3.75, 25 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'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).