(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide

C79H123N15O17S2 — CID 90814678

IUPAC(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C40H62N8O9S.C39H61N7O8S/c41-18-21-55-23-24-56-22-20-45-37(50)28-57-27-36(49)44-19-8-7-13-34(39(51)46-26-31-14-16-33(17-15-31)38(42)43)47-40(52)35(25-30-9-3-1-4-10-30)48-58(53,54)29-32-11-5-2-6-12-32;40-19-7-21-52-23-25-54-26-24-53-22-8-20-43-36(47)18-17-34(38(48)44-28-31-13-15-33(16-14-31)37(41)42)45-39(49)35(27-30-9-3-1-4-10-30)46-55(50,51)29-32-11-5-2-6-12-32/h2,5-6,11-12,14-17,30,34-35,48H,1,3-4,7-10,13,18-29,41H2,(H3,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52);2,5-6,11-16,30,34-35,46H,1,3-4,7-10,17-29,40H2,(H3,41,42)(H,43,47)(H,44,48)(H,45,49)/t2*34-,35+/m00/s1
InChIKeyFKQSRNWLZNGRLA-PRPFUAOOSA-N
MW1619.07 g/mol
LogP3.16
Rot. Bonds57

About (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide

(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide (PubChem CID 90814678) has the molecular formula C79H123N15O17S2 and a molecular weight of 1619.07 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide.

Molecular Properties

Compound Name(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
PubChem CID90814678
Molecular FormulaC79H123N15O17S2
Molecular Weight1619.07 g/mol
Exact Mass1617.87
IUPAC Name(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C40H62N8O9S.C39H61N7O8S/c41-18-21-55-23-24-56-22-20-45-37(50)28-57-27-36(49)44-19-8-7-13-34(39(51)46-26-31-14-16-33(17-15-31)38(42)43)47-40(52)35(25-30-9-3-1-4-10-30)48-58(53,54)29-32-11-5-2-6-12-32;40-19-7-21-52-23-25-54-26-24-53-22-8-20-43-36(47)18-17-34(38(48)44-28-31-13-15-33(16-14-31)37(41)42)45-39(49)35(27-30-9-3-1-4-10-30)46-55(50,51)29-32-11-5-2-6-12-32/h2,5-6,11-12,14-17,30,34-35,48H,1,3-4,7-10,13,18-29,41H2,(H3,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52);2,5-6,11-16,30,34-35,46H,1,3-4,7-10,17-29,40H2,(H3,41,42)(H,43,47)(H,44,48)(H,45,49)/t2*34-,35+/m00/s1
InChIKeyFKQSRNWLZNGRLA-PRPFUAOOSA-N
XLogP3.16
TPSA503.20 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds57
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.07
LogP ≤ 53.16
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

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 (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide?
The IUPAC name of (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide (CID 90814678) is (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide.
What is the SMILES notation for (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide?
The canonical SMILES for (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide?
The InChIKey is FKQSRNWLZNGRLA-PRPFUAOOSA-N. The full InChI is InChI=1S/C40H62N8O9S.C39H61N7O8S/c41-18-21-55-23-24-56-22-20-45-37(50)28-57-27-36(49)44-19-8-7-13-34(39(51)46-26-31-14-16-33(17-15-31)38(42)43)47-40(52)35(25-30-9-3-1-4-10-30)48-58(53,54)29-32-11-5-2-6-12-32;40-19-7-21-52-23-25-54-26-24-53-22-8-20-43-36(47)18-17-34(38(48)44-28-31-13-15-33(16-14-31)37(41)42)45-39(49)35(27-30-9-3-1-4-10-30)46-55(50,51)29-32-11-5-2-6-12-32/h2,5-6,11-12,14-17,30,34-35,48H,1,3-4,7-10,13,18-29,41H2,(H3,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52);2,5-6,11-16,30,34-35,46H,1,3-4,7-10,17-29,40H2,(H3,41,42)(H,43,47)(H,44,48)(H,45,49)/t2*34-,35+/m00/s1.
What are the key properties of (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide?
(2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide has a molecular weight of 1619.07 g/mol, XLogP of 3.16, 57 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide;(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide is sourced from PubChem (CID 90814678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).