[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate

C36H53FN8O11S — CID 134212987

IUPAC[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)c(C(=O)CCc2cn[nH]n2)c1
InChIInChI=1S/C36H53FN8O11S/c1-22(2)14-28(41-32(48)19-39-35(51)29(15-23(3)4)42-31(47)18-38-33(49)20-45-10-12-55-13-11-45)34(50)36(5,52)21-56-57(53,54)25-7-8-27(37)26(16-25)30(46)9-6-24-17-40-44-43-24/h7-8,16-17,22-23,28-29,52H,6,9-15,18-21H2,1-5H3,(H,38,49)(H,39,51)(H,41,48)(H,42,47)(H,40,43,44)/t28-,29-,36?/m0/s1
InChIKeyPGJBOXXMNLULCS-NPPSSSKMSA-N
MW824.93 g/mol
LogP-0.59
Rot. Bonds23

About [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate

[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate (PubChem CID 134212987) has the molecular formula C36H53FN8O11S and a molecular weight of 824.93 g/mol. Its IUPAC name is [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate.

Molecular Properties

Compound Name[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate
PubChem CID134212987
Molecular FormulaC36H53FN8O11S
Molecular Weight824.93 g/mol
Exact Mass824.35
IUPAC Name[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)c(C(=O)CCc2cn[nH]n2)c1
InChIInChI=1S/C36H53FN8O11S/c1-22(2)14-28(41-32(48)19-39-35(51)29(15-23(3)4)42-31(47)18-38-33(49)20-45-10-12-55-13-11-45)34(50)36(5,52)21-56-57(53,54)25-7-8-27(37)26(16-25)30(46)9-6-24-17-40-44-43-24/h7-8,16-17,22-23,28-29,52H,6,9-15,18-21H2,1-5H3,(H,38,49)(H,39,51)(H,41,48)(H,42,47)(H,40,43,44)/t28-,29-,36?/m0/s1
InChIKeyPGJBOXXMNLULCS-NPPSSSKMSA-N
XLogP-0.59
TPSA268.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.93
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate with MolForge

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Related Compounds

[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
CID 134212975
[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate
CID 161465817
[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
CID 134212979
2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid
CID 86715369
(2S)-N-[2-[[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide
CID 138666690
[(5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
CID 134212888
[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[(1-pentan-3-yltriazol-4-yl)methoxy]acetate
CID 134557948
[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate
CID 153004320
[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate
CID 157291830
N-[(2S)-1-[[(4S)-1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 134212932
N-[(2S)-1-[[1-(benzotriazol-1-yloxy)-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 134557994
(2S)-N-[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138666689

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate?
The IUPAC name of [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate (CID 134212987) is [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate.
What is the SMILES notation for [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate?
The canonical SMILES for [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate is CC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)c(C(=O)CCc2cn[nH]n2)c1.
What is the InChIKey of [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate?
The InChIKey is PGJBOXXMNLULCS-NPPSSSKMSA-N. The full InChI is InChI=1S/C36H53FN8O11S/c1-22(2)14-28(41-32(48)19-39-35(51)29(15-23(3)4)42-31(47)18-38-33(49)20-45-10-12-55-13-11-45)34(50)36(5,52)21-56-57(53,54)25-7-8-27(37)26(16-25)30(46)9-6-24-17-40-44-43-24/h7-8,16-17,22-23,28-29,52H,6,9-15,18-21H2,1-5H3,(H,38,49)(H,39,51)(H,41,48)(H,42,47)(H,40,43,44)/t28-,29-,36?/m0/s1.
What are the key properties of [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate?
[(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate has a molecular weight of 824.93 g/mol, XLogP of -0.59, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-hydroxy-2,6-dimethyl-4-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-3-oxoheptyl] 4-fluoro-3-[3-(2H-triazol-4-yl)propanoyl]benzenesulfonate is sourced from PubChem (CID 134212987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).