3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C38H49ClN8O7 — CID 25031172

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(CCCCN(C[C@H](O)c2ccc(O)c(CO)c2)C[C@H](O)c2ccc(O)c(CO)c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C38H49ClN8O7/c39-34-36(41)45-35(40)33(44-34)37(54)46-38(42)43-15-3-1-5-23-7-9-24(10-8-23)6-2-4-16-47(19-31(52)25-11-13-29(50)27(17-25)21-48)20-32(53)26-12-14-30(51)28(18-26)22-49/h7-14,17-18,31-32,48-53H,1-6,15-16,19-22H2,(H4,40,41,45)(H3,42,43,46,54)/t31-,32-/m0/s1
InChIKeyJSEOGMLOXFQEPB-ACHIHNKUSA-N
MW765.31 g/mol
LogP2.85
Rot. Bonds19

About 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25031172) has the molecular formula C38H49ClN8O7 and a molecular weight of 765.31 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID25031172
Molecular FormulaC38H49ClN8O7
Molecular Weight765.31 g/mol
Exact Mass764.34
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(CCCCN(C[C@H](O)c2ccc(O)c(CO)c2)C[C@H](O)c2ccc(O)c(CO)c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C38H49ClN8O7/c39-34-36(41)45-35(40)33(44-34)37(54)46-38(42)43-15-3-1-5-23-7-9-24(10-8-23)6-2-4-16-47(19-31(52)25-11-13-29(50)27(17-25)21-48)20-32(53)26-12-14-30(51)28(18-26)22-49/h7-14,17-18,31-32,48-53H,1-6,15-16,19-22H2,(H4,40,41,45)(H3,42,43,46,54)/t31-,32-/m0/s1
InChIKeyJSEOGMLOXFQEPB-ACHIHNKUSA-N
XLogP2.85
TPSA269.92 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 52.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]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-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25031172) is 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(CCCCN(C[C@H](O)c2ccc(O)c(CO)c2)C[C@H](O)c2ccc(O)c(CO)c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JSEOGMLOXFQEPB-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H49ClN8O7/c39-34-36(41)45-35(40)33(44-34)37(54)46-38(42)43-15-3-1-5-23-7-9-24(10-8-23)6-2-4-16-47(19-31(52)25-11-13-29(50)27(17-25)21-48)20-32(53)26-12-14-30(51)28(18-26)22-49/h7-14,17-18,31-32,48-53H,1-6,15-16,19-22H2,(H4,40,41,45)(H3,42,43,46,54)/t31-,32-/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 765.31 g/mol, XLogP of 2.85, 19 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[bis[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25031172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).