[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium

C62H97Cl2N11O14+2 — CID 87055096

IUPAC[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium
SMILESCCCC(CNC(=O)c1ccc(N)c(Cl)c1)[N+](C)(C)CCCc1ccc(OCCOCCOCCONC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCOc2ccc(CCC[N+](C)(C)C(CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C62H95Cl2N11O14/c1-7-11-47(42-69-59(78)46-19-24-52(65)51(63)41-46)74(3,4)26-9-13-44-15-20-50(21-16-44)88-39-36-85-33-34-86-37-40-89-73-62(81)55(77)54(76)61(80)68-25-28-82-29-30-83-31-32-84-35-38-87-49-22-17-45(18-23-49)14-10-27-75(5,6)48(12-8-2)43-70-60(79)53-57(66)72-58(67)56(64)71-53/h15-24,41,47-48,54-55,76-77H,7-14,25-40,42-43H2,1-6H3,(H8-2,65,66,67,68,69,70,72,73,78,79,80,81)/p+2
InChIKeyKWODTFRPTALGFN-UHFFFAOYSA-P
MW1291.43 g/mol
LogP4.17
Rot. Bonds47

About [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium

[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium (PubChem CID 87055096) has the molecular formula C62H97Cl2N11O14+2 and a molecular weight of 1291.43 g/mol. Its IUPAC name is [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium
PubChem CID87055096
Molecular FormulaC62H97Cl2N11O14+2
Molecular Weight1291.43 g/mol
Exact Mass1289.66
IUPAC Name[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium
SMILESCCCC(CNC(=O)c1ccc(N)c(Cl)c1)[N+](C)(C)CCCc1ccc(OCCOCCOCCONC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCOc2ccc(CCC[N+](C)(C)C(CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C62H95Cl2N11O14/c1-7-11-47(42-69-59(78)46-19-24-52(65)51(63)41-46)74(3,4)26-9-13-44-15-20-50(21-16-44)88-39-36-85-33-34-86-37-40-89-73-62(81)55(77)54(76)61(80)68-25-28-82-29-30-83-31-32-84-35-38-87-49-22-17-45(18-23-49)14-10-27-75(5,6)48(12-8-2)43-70-60(79)53-57(66)72-58(67)56(64)71-53/h15-24,41,47-48,54-55,76-77H,7-14,25-40,42-43H2,1-6H3,(H8-2,65,66,67,68,69,70,72,73,78,79,80,81)/p+2
InChIKeyKWODTFRPTALGFN-UHFFFAOYSA-P
XLogP4.17
TPSA334.54 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds47
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.43
LogP ≤ 54.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium?
The IUPAC name of [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium (CID 87055096) is [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium.
What is the SMILES notation for [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium?
The canonical SMILES for [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium is CCCC(CNC(=O)c1ccc(N)c(Cl)c1)[N+](C)(C)CCCc1ccc(OCCOCCOCCONC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCOc2ccc(CCC[N+](C)(C)C(CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium?
The InChIKey is KWODTFRPTALGFN-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H95Cl2N11O14/c1-7-11-47(42-69-59(78)46-19-24-52(65)51(63)41-46)74(3,4)26-9-13-44-15-20-50(21-16-44)88-39-36-85-33-34-86-37-40-89-73-62(81)55(77)54(76)61(80)68-25-28-82-29-30-83-31-32-84-35-38-87-49-22-17-45(18-23-49)14-10-27-75(5,6)48(12-8-2)43-70-60(79)53-57(66)72-58(67)56(64)71-53/h15-24,41,47-48,54-55,76-77H,7-14,25-40,42-43H2,1-6H3,(H8-2,65,66,67,68,69,70,72,73,78,79,80,81)/p+2.
What are the key properties of [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium?
[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium has a molecular weight of 1291.43 g/mol, XLogP of 4.17, 47 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium is sourced from PubChem (CID 87055096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).