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

C40H61ClN8O11 — CID 169109631

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCCCCCN(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
InChIInChI=1S/C40H61ClN8O11/c41-36-38(43)47-37(42)31(46-36)39(60)48-40(44)45-17-5-4-8-24-11-15-26(16-12-24)25-13-9-23(10-14-25)7-3-1-2-6-18-49(19-27(52)32(56)34(58)29(54)21-50)20-28(53)33(57)35(59)30(55)22-51/h9-16,27-30,32-35,50-59H,1-8,17-22H2,(H4,42,43,47)(H3,44,45,48,60)/t27-,28-,29+,30+,32+,33+,34+,35+/m0/s1
InChIKeyKRVQAAQTSBHOIT-CKYMBWABSA-N
MW865.43 g/mol
LogP-1.69
Rot. Bonds26

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

3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 169109631) has the molecular formula C40H61ClN8O11 and a molecular weight of 865.43 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID169109631
Molecular FormulaC40H61ClN8O11
Molecular Weight865.43 g/mol
Exact Mass864.41
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCCCCCN(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
InChIInChI=1S/C40H61ClN8O11/c41-36-38(43)47-37(42)31(46-36)39(60)48-40(44)45-17-5-4-8-24-11-15-26(16-12-24)25-13-9-23(10-14-25)7-3-1-2-6-18-49(19-27(52)32(56)34(58)29(54)21-50)20-28(53)33(57)35(59)30(55)22-51/h9-16,27-30,32-35,50-59H,1-8,17-22H2,(H4,42,43,47)(H3,44,45,48,60)/t27-,28-,29+,30+,32+,33+,34+,35+/m0/s1
InChIKeyKRVQAAQTSBHOIT-CKYMBWABSA-N
XLogP-1.69
TPSA350.84 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.43
LogP ≤ 5-1.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 169109631) is 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCCCCCN(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-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is KRVQAAQTSBHOIT-CKYMBWABSA-N. The full InChI is InChI=1S/C40H61ClN8O11/c41-36-38(43)47-37(42)31(46-36)39(60)48-40(44)45-17-5-4-8-24-11-15-26(16-12-24)25-13-9-23(10-14-25)7-3-1-2-6-18-49(19-27(52)32(56)34(58)29(54)21-50)20-28(53)33(57)35(59)30(55)22-51/h9-16,27-30,32-35,50-59H,1-8,17-22H2,(H4,42,43,47)(H3,44,45,48,60)/t27-,28-,29+,30+,32+,33+,34+,35+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 865.43 g/mol, XLogP of -1.69, 26 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 169109631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).