(2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

C38H52N6O6S — CID 15956727

IUPAC(2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2c(C)ccnc2C)C1=O
InChIInChI=1S/C38H52N6O6S/c1-7-27(4)36(44-20-19-42(38(44)47)24-33-28(5)17-18-39-29(33)6)37(46)41-34(21-30-11-9-8-10-12-30)35(45)25-43(23-26(2)3)51(49,50)32-15-13-31(14-16-32)22-40-48/h8-18,22,26-27,34-36,45,48H,7,19-21,23-25H2,1-6H3,(H,41,46)/b40-22+/t27?,34-,35+,36-/m0/s1
InChIKeyZEVXLLCXKOQYAH-NGRBIOQHSA-N
MW720.94 g/mol
LogP4.59
Rot. Bonds17

About (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

(2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 15956727) has the molecular formula C38H52N6O6S and a molecular weight of 720.94 g/mol. Its IUPAC name is (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
PubChem CID15956727
Molecular FormulaC38H52N6O6S
Molecular Weight720.94 g/mol
Exact Mass720.37
IUPAC Name(2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2c(C)ccnc2C)C1=O
InChIInChI=1S/C38H52N6O6S/c1-7-27(4)36(44-20-19-42(38(44)47)24-33-28(5)17-18-39-29(33)6)37(46)41-34(21-30-11-9-8-10-12-30)35(45)25-43(23-26(2)3)51(49,50)32-15-13-31(14-16-32)22-40-48/h8-18,22,26-27,34-36,45,48H,7,19-21,23-25H2,1-6H3,(H,41,46)/b40-22+/t27?,34-,35+,36-/m0/s1
InChIKeyZEVXLLCXKOQYAH-NGRBIOQHSA-N
XLogP4.59
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.94
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 15956727) is (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2c(C)ccnc2C)C1=O.
What is the InChIKey of (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?
The InChIKey is ZEVXLLCXKOQYAH-NGRBIOQHSA-N. The full InChI is InChI=1S/C38H52N6O6S/c1-7-27(4)36(44-20-19-42(38(44)47)24-33-28(5)17-18-39-29(33)6)37(46)41-34(21-30-11-9-8-10-12-30)35(45)25-43(23-26(2)3)51(49,50)32-15-13-31(14-16-32)22-40-48/h8-18,22,26-27,34-36,45,48H,7,19-21,23-25H2,1-6H3,(H,41,46)/b40-22+/t27?,34-,35+,36-/m0/s1.
What are the key properties of (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?
(2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 720.94 g/mol, XLogP of 4.59, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2,4-dimethyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 15956727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).