3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C34H59ClN8O12 — CID 59641705

IUPAC3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOC2CCCC(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)C2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1
InChIInChI=1S/C34H59ClN8O12/c1-17-52-15-23(54-17)28(48)26(46)21(44)13-43(14-22(45)27(47)29(49)24-16-53-18(2)55-24)10-11-51-20-8-5-7-19(12-20)6-3-4-9-39-34(38)42-33(50)25-31(36)41-32(37)30(35)40-25/h17-24,26-29,44-49H,3-16H2,1-2H3,(H4,36,37,41)(H3,38,39,42,50)/t17-,18-,19?,20?,21+,22+,23-,24-,26-,27-,28-,29-/m1/s1
InChIKeyOXEUFVPVOWBIOK-ZCFDHOTGSA-N
MW807.34 g/mol
LogP-1.93
Rot. Bonds20

About 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59641705) has the molecular formula C34H59ClN8O12 and a molecular weight of 807.34 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59641705
Molecular FormulaC34H59ClN8O12
Molecular Weight807.34 g/mol
Exact Mass806.39
IUPAC Name3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOC2CCCC(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)C2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1
InChIInChI=1S/C34H59ClN8O12/c1-17-52-15-23(54-17)28(48)26(46)21(44)13-43(14-22(45)27(47)29(49)24-16-53-18(2)55-24)10-11-51-20-8-5-7-19(12-20)6-3-4-9-39-34(38)42-33(50)25-31(36)41-32(37)30(35)40-25/h17-24,26-29,44-49H,3-16H2,1-2H3,(H4,36,37,41)(H3,38,39,42,50)/t17-,18-,19?,20?,21+,22+,23-,24-,26-,27-,28-,29-/m1/s1
InChIKeyOXEUFVPVOWBIOK-ZCFDHOTGSA-N
XLogP-1.93
TPSA316.07 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 5-1.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]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-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59641705) is 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOC2CCCC(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)C2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is OXEUFVPVOWBIOK-ZCFDHOTGSA-N. The full InChI is InChI=1S/C34H59ClN8O12/c1-17-52-15-23(54-17)28(48)26(46)21(44)13-43(14-22(45)27(47)29(49)24-16-53-18(2)55-24)10-11-51-20-8-5-7-19(12-20)6-3-4-9-39-34(38)42-33(50)25-31(36)41-32(37)30(35)40-25/h17-24,26-29,44-49H,3-16H2,1-2H3,(H4,36,37,41)(H3,38,39,42,50)/t17-,18-,19?,20?,21+,22+,23-,24-,26-,27-,28-,29-/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 807.34 g/mol, XLogP of -1.93, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59641705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).