3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C39H58ClN9O12 — CID 169109809

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(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/C39H58ClN9O12/c40-35-37(42)47-36(41)30(46-35)38(61)48-39(43)45-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-29(56)44-15-16-49(17-25(52)31(57)33(59)27(54)19-50)18-26(53)32(58)34(60)28(55)20-51/h4-7,9-12,25-28,31-34,50-55,57-60H,1-3,8,13-20H2,(H,44,56)(H4,41,42,47)(H3,43,45,48,61)/t25-,26+,27-,28-,31-,32-,33-,34-/m1/s1
InChIKeyIDKRFKXJUCNEPL-IFUNZTBBSA-N
MW880.40 g/mol
LogP-3.75
Rot. Bonds25

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109809) has the molecular formula C39H58ClN9O12 and a molecular weight of 880.40 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID169109809
Molecular FormulaC39H58ClN9O12
Molecular Weight880.40 g/mol
Exact Mass879.39
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(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/C39H58ClN9O12/c40-35-37(42)47-36(41)30(46-35)38(61)48-39(43)45-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-29(56)44-15-16-49(17-25(52)31(57)33(59)27(54)19-50)18-26(53)32(58)34(60)28(55)20-51/h4-7,9-12,25-28,31-34,50-55,57-60H,1-3,8,13-20H2,(H,44,56)(H4,41,42,47)(H3,43,45,48,61)/t25-,26+,27-,28-,31-,32-,33-,34-/m1/s1
InChIKeyIDKRFKXJUCNEPL-IFUNZTBBSA-N
XLogP-3.75
TPSA379.94 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.40
LogP ≤ 5-3.75
H-Bond Donors ≤ 515
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-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109809) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(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-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is IDKRFKXJUCNEPL-IFUNZTBBSA-N. The full InChI is InChI=1S/C39H58ClN9O12/c40-35-37(42)47-36(41)30(46-35)38(61)48-39(43)45-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-29(56)44-15-16-49(17-25(52)31(57)33(59)27(54)19-50)18-26(53)32(58)34(60)28(55)20-51/h4-7,9-12,25-28,31-34,50-55,57-60H,1-3,8,13-20H2,(H,44,56)(H4,41,42,47)(H3,43,45,48,61)/t25-,26+,27-,28-,31-,32-,33-,34-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 880.40 g/mol, XLogP of -3.75, 25 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).