[(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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate

C57H73FN9O11PS — CID 134212828

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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate
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)c1cc(C(=O)NCc2cn(PCc3ccccc3)nn2)ccc1F
InChIInChI=1S/C57H73FN9O11PS/c1-38(2)29-47(52(69)57(5,74)37-78-80(75,76)50-32-43(22-23-45(50)58)53(70)59-33-44-34-67(65-64-44)79-36-42-19-13-8-14-20-42)61-56(73)49(31-41-17-11-7-12-18-41)63-55(72)48(30-39(3)4)62-54(71)46(24-21-40-15-9-6-10-16-40)60-51(68)35-66-25-27-77-28-26-66/h6-20,22-23,32,34,38-39,46-49,74,79H,21,24-31,33,35-37H2,1-5H3,(H,59,70)(H,60,68)(H,61,73)(H,62,71)(H,63,72)/t46-,47-,48-,49-,57?/m0/s1
InChIKeyOEZSFWXAFYXOGG-KOLXIXONSA-N
MW1142.30 g/mol
LogP4.25
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate

[(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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate (PubChem CID 134212828) has the molecular formula C57H73FN9O11PS and a molecular weight of 1142.30 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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate.

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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate
PubChem CID134212828
Molecular FormulaC57H73FN9O11PS
Molecular Weight1142.30 g/mol
Exact Mass1141.49
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate
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)c1cc(C(=O)NCc2cn(PCc3ccccc3)nn2)ccc1F
InChIInChI=1S/C57H73FN9O11PS/c1-38(2)29-47(52(69)57(5,74)37-78-80(75,76)50-32-43(22-23-45(50)58)53(70)59-33-44-34-67(65-64-44)79-36-42-19-13-8-14-20-42)61-56(73)49(31-41-17-11-7-12-18-41)63-55(72)48(30-39(3)4)62-54(71)46(24-21-40-15-9-6-10-16-40)60-51(68)35-66-25-27-77-28-26-66/h6-20,22-23,32,34,38-39,46-49,74,79H,21,24-31,33,35-37H2,1-5H3,(H,59,70)(H,60,68)(H,61,73)(H,62,71)(H,63,72)/t46-,47-,48-,49-,57?/m0/s1
InChIKeyOEZSFWXAFYXOGG-KOLXIXONSA-N
XLogP4.25
TPSA269.35 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.30
LogP ≤ 54.25
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate 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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate?
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate (CID 134212828) 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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate.
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate?
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate 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)c1cc(C(=O)NCc2cn(PCc3ccccc3)nn2)ccc1F.
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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate?
The InChIKey is OEZSFWXAFYXOGG-KOLXIXONSA-N. The full InChI is InChI=1S/C57H73FN9O11PS/c1-38(2)29-47(52(69)57(5,74)37-78-80(75,76)50-32-43(22-23-45(50)58)53(70)59-33-44-34-67(65-64-44)79-36-42-19-13-8-14-20-42)61-56(73)49(31-41-17-11-7-12-18-41)63-55(72)48(30-39(3)4)62-54(71)46(24-21-40-15-9-6-10-16-40)60-51(68)35-66-25-27-77-28-26-66/h6-20,22-23,32,34,38-39,46-49,74,79H,21,24-31,33,35-37H2,1-5H3,(H,59,70)(H,60,68)(H,61,73)(H,62,71)(H,63,72)/t46-,47-,48-,49-,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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate?
[(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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate has a molecular weight of 1142.30 g/mol, XLogP of 4.25, 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] 5-[(1-benzylphosphanyltriazol-4-yl)methylcarbamoyl]-2-fluorobenzenesulfonate is sourced from PubChem (CID 134212828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).