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

C36H61ClN10O6 — CID 118462081

IUPAC3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCN[C@@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC
InChIInChI=1S/C36H61ClN10O6/c1-3-5-6-9-20-47(22-27(49)30(51)29(50)26(48)4-2)21-10-19-42-25(34(40)52)17-16-24-14-12-23(13-15-24)11-7-8-18-43-36(41)46-35(53)28-32(38)45-33(39)31(37)44-28/h12-15,25-27,29-30,42,48-51H,3-11,16-22H2,1-2H3,(H2,40,52)(H4,38,39,45)(H3,41,43,46,53)/t25-,26+,27-,29+,30+/m0/s1
InChIKeyJFGNFEMEGKPNJA-NSNZNLCHSA-N
MW765.40 g/mol
LogP0.86
Rot. Bonds26

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

3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 118462081) has the molecular formula C36H61ClN10O6 and a molecular weight of 765.40 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID118462081
Molecular FormulaC36H61ClN10O6
Molecular Weight765.40 g/mol
Exact Mass764.45
IUPAC Name3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCN[C@@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC
InChIInChI=1S/C36H61ClN10O6/c1-3-5-6-9-20-47(22-27(49)30(51)29(50)26(48)4-2)21-10-19-42-25(34(40)52)17-16-24-14-12-23(13-15-24)11-7-8-18-43-36(41)46-35(53)28-32(38)45-33(39)31(37)44-28/h12-15,25-27,29-30,42,48-51H,3-11,16-22H2,1-2H3,(H2,40,52)(H4,38,39,45)(H3,41,43,46,53)/t25-,26+,27-,29+,30+/m0/s1
InChIKeyJFGNFEMEGKPNJA-NSNZNLCHSA-N
XLogP0.86
TPSA284.58 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.40
LogP ≤ 50.86
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-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]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-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 118462081) is 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCCCN(CCCN[C@@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JFGNFEMEGKPNJA-NSNZNLCHSA-N. The full InChI is InChI=1S/C36H61ClN10O6/c1-3-5-6-9-20-47(22-27(49)30(51)29(50)26(48)4-2)21-10-19-42-25(34(40)52)17-16-24-14-12-23(13-15-24)11-7-8-18-43-36(41)46-35(53)28-32(38)45-33(39)31(37)44-28/h12-15,25-27,29-30,42,48-51H,3-11,16-22H2,1-2H3,(H2,40,52)(H4,38,39,45)(H3,41,43,46,53)/t25-,26+,27-,29+,30+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 765.40 g/mol, XLogP of 0.86, 26 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-[(3S)-4-amino-3-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]propylamino]-4-oxobutyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 118462081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).