[(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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate

C57H74N9O11PS — CID 134212864

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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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)c1cccc(C(=O)NCc2cn(PCc3ccccc3)nn2)c1
InChIInChI=1S/C57H74N9O11PS/c1-39(2)30-48(52(68)57(5,73)38-77-79(74,75)46-23-15-22-44(33-46)53(69)58-34-45-35-66(64-63-45)78-37-43-20-13-8-14-21-43)60-56(72)50(32-42-18-11-7-12-19-42)62-55(71)49(31-40(3)4)61-54(70)47(25-24-41-16-9-6-10-17-41)59-51(67)36-65-26-28-76-29-27-65/h6-23,33,35,39-40,47-50,73,78H,24-32,34,36-38H2,1-5H3,(H,58,69)(H,59,67)(H,60,72)(H,61,70)(H,62,71)/t47-,48-,49-,50-,57?/m0/s1
InChIKeyBTEVDJDMZWBLLU-BMJBMRPVSA-N
MW1124.31 g/mol
LogP4.11
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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate (PubChem CID 134212864) has the molecular formula C57H74N9O11PS and a molecular weight of 1124.31 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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate
PubChem CID134212864
Molecular FormulaC57H74N9O11PS
Molecular Weight1124.31 g/mol
Exact Mass1123.50
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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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)c1cccc(C(=O)NCc2cn(PCc3ccccc3)nn2)c1
InChIInChI=1S/C57H74N9O11PS/c1-39(2)30-48(52(68)57(5,73)38-77-79(74,75)46-23-15-22-44(33-46)53(69)58-34-45-35-66(64-63-45)78-37-43-20-13-8-14-21-43)60-56(72)50(32-42-18-11-7-12-19-42)62-55(71)49(31-40(3)4)61-54(70)47(25-24-41-16-9-6-10-17-41)59-51(67)36-65-26-28-76-29-27-65/h6-23,33,35,39-40,47-50,73,78H,24-32,34,36-38H2,1-5H3,(H,58,69)(H,59,67)(H,60,72)(H,61,70)(H,62,71)/t47-,48-,49-,50-,57?/m0/s1
InChIKeyBTEVDJDMZWBLLU-BMJBMRPVSA-N
XLogP4.11
TPSA269.35 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.31
LogP ≤ 54.11
H-Bond Donors ≤ 56
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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate (CID 134212864) 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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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)c1cccc(C(=O)NCc2cn(PCc3ccccc3)nn2)c1.
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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate?
The InChIKey is BTEVDJDMZWBLLU-BMJBMRPVSA-N. The full InChI is InChI=1S/C57H74N9O11PS/c1-39(2)30-48(52(68)57(5,73)38-77-79(74,75)46-23-15-22-44(33-46)53(69)58-34-45-35-66(64-63-45)78-37-43-20-13-8-14-21-43)60-56(72)50(32-42-18-11-7-12-19-42)62-55(71)49(31-40(3)4)61-54(70)47(25-24-41-16-9-6-10-17-41)59-51(67)36-65-26-28-76-29-27-65/h6-23,33,35,39-40,47-50,73,78H,24-32,34,36-38H2,1-5H3,(H,58,69)(H,59,67)(H,60,72)(H,61,70)(H,62,71)/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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate has a molecular weight of 1124.31 g/mol, XLogP of 4.11, 30 rotatable bonds, 6 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] 3-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]benzenesulfonate is sourced from PubChem (CID 134212864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).