3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C36H60ClN9O7 — CID 90223904

IUPAC3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCCCCCCN(CCCNC(CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C36H60ClN9O7/c1-3-4-5-8-19-46(21-27(48)30(50)31(51)28(49)22-47)20-9-18-41-26(34(39)52)16-15-25-13-11-24(12-14-25)10-6-7-17-42-36(40)45-35(53)29-33(38)43-23(2)32(37)44-29/h11-14,26-28,30-31,41,47-51H,3-10,15-22H2,1-2H3,(H2,38,43)(H2,39,52)(H3,40,42,45,53)
InChIKeyJDCMEPXYLOOFHN-UHFFFAOYSA-N
MW766.38 g/mol
LogP0.17
Rot. Bonds26

About 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 90223904) has the molecular formula C36H60ClN9O7 and a molecular weight of 766.38 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID90223904
Molecular FormulaC36H60ClN9O7
Molecular Weight766.38 g/mol
Exact Mass765.43
IUPAC Name3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCCCCCCN(CCCNC(CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C36H60ClN9O7/c1-3-4-5-8-19-46(21-27(48)30(50)31(51)28(49)22-47)20-9-18-41-26(34(39)52)16-15-25-13-11-24(12-14-25)10-6-7-17-42-36(40)45-35(53)29-33(38)43-23(2)32(37)44-29/h11-14,26-28,30-31,41,47-51H,3-10,15-22H2,1-2H3,(H2,38,43)(H2,39,52)(H3,40,42,45,53)
InChIKeyJDCMEPXYLOOFHN-UHFFFAOYSA-N
XLogP0.17
TPSA278.79 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.38
LogP ≤ 50.17
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-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 90223904) is 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is CCCCCCN(CCCNC(CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)C(N)=O)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is JDCMEPXYLOOFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60ClN9O7/c1-3-4-5-8-19-46(21-27(48)30(50)31(51)28(49)22-47)20-9-18-41-26(34(39)52)16-15-25-13-11-24(12-14-25)10-6-7-17-42-36(40)45-35(53)29-33(38)43-23(2)32(37)44-29/h11-14,26-28,30-31,41,47-51H,3-10,15-22H2,1-2H3,(H2,38,43)(H2,39,52)(H3,40,42,45,53).
What are the key properties of 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 766.38 g/mol, XLogP of 0.17, 26 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[4-amino-3-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 90223904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).