[(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate

C57H75N10O11PS — CID 134558016

IUPAC[(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(NC(=O)NCc2cn(PCc3ccccc3)nn2)cc1
InChIInChI=1S/C57H75N10O11PS/c1-39(2)31-48(52(69)57(5,74)38-78-80(75,76)46-24-22-44(23-25-46)59-56(73)58-34-45-35-67(65-64-45)79-37-43-19-13-8-14-20-43)61-55(72)50(33-42-17-11-7-12-18-42)63-54(71)49(32-40(3)4)62-53(70)47(26-21-41-15-9-6-10-16-41)60-51(68)36-66-27-29-77-30-28-66/h6-20,22-25,35,39-40,47-50,74,79H,21,26-34,36-38H2,1-5H3,(H,60,68)(H,61,72)(H,62,70)(H,63,71)(H2,58,59,73)/t47-,48-,49-,50-,57?/m0/s1
InChIKeyMIIWMBUXQCUQAO-BMJBMRPVSA-N
MW1139.33 g/mol
LogP4.51
Rot. Bonds30

About [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate

[(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate (PubChem CID 134558016) has the molecular formula C57H75N10O11PS and a molecular weight of 1139.33 g/mol. Its IUPAC name is [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate.

Molecular Properties

Compound Name[(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
PubChem CID134558016
Molecular FormulaC57H75N10O11PS
Molecular Weight1139.33 g/mol
Exact Mass1138.51
IUPAC Name[(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(NC(=O)NCc2cn(PCc3ccccc3)nn2)cc1
InChIInChI=1S/C57H75N10O11PS/c1-39(2)31-48(52(69)57(5,74)38-78-80(75,76)46-24-22-44(23-25-46)59-56(73)58-34-45-35-67(65-64-45)79-37-43-19-13-8-14-20-43)61-55(72)50(33-42-17-11-7-12-18-42)63-54(71)49(32-40(3)4)62-53(70)47(26-21-41-15-9-6-10-16-41)60-51(68)36-66-27-29-77-30-28-66/h6-20,22-25,35,39-40,47-50,74,79H,21,26-34,36-38H2,1-5H3,(H,60,68)(H,61,72)(H,62,70)(H,63,71)(H2,58,59,73)/t47-,48-,49-,50-,57?/m0/s1
InChIKeyMIIWMBUXQCUQAO-BMJBMRPVSA-N
XLogP4.51
TPSA281.38 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.33
LogP ≤ 54.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate?
The IUPAC name of [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate (CID 134558016) is [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate.
What is the SMILES notation for [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate?
The canonical SMILES for [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(NC(=O)NCc2cn(PCc3ccccc3)nn2)cc1.
What is the InChIKey of [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate?
The InChIKey is MIIWMBUXQCUQAO-BMJBMRPVSA-N. The full InChI is InChI=1S/C57H75N10O11PS/c1-39(2)31-48(52(69)57(5,74)38-78-80(75,76)46-24-22-44(23-25-46)59-56(73)58-34-45-35-67(65-64-45)79-37-43-19-13-8-14-20-43)61-55(72)50(33-42-17-11-7-12-18-42)63-54(71)49(32-40(3)4)62-53(70)47(26-21-41-15-9-6-10-16-41)60-51(68)36-66-27-29-77-30-28-66/h6-20,22-25,35,39-40,47-50,74,79H,21,26-34,36-38H2,1-5H3,(H,60,68)(H,61,72)(H,62,70)(H,63,71)(H2,58,59,73)/t47-,48-,49-,50-,57?/m0/s1.
What are the key properties of [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate?
[(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate has a molecular weight of 1139.33 g/mol, XLogP of 4.51, 30 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-oxoheptyl] 4-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoylamino]benzenesulfonate is sourced from PubChem (CID 134558016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).