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

C37H50N6O6S — CID 15956724

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
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(Cc2cccnc2C)C1=O
InChIInChI=1S/C37H50N6O6S/c1-6-27(4)35(43-20-19-41(37(43)46)24-31-13-10-18-38-28(31)5)36(45)40-33(21-29-11-8-7-9-12-29)34(44)25-42(23-26(2)3)50(48,49)32-16-14-30(15-17-32)22-39-47/h7-18,22,26-27,33-35,44,47H,6,19-21,23-25H2,1-5H3,(H,40,45)/b39-22+/t27?,33-,34+,35-/m0/s1
InChIKeyKZAVNTZCUGIARH-KJNXZSLPSA-N
MW706.91 g/mol
LogP4.29
Rot. Bonds17

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 15956724) has the molecular formula C37H50N6O6S and a molecular weight of 706.91 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
PubChem CID15956724
Molecular FormulaC37H50N6O6S
Molecular Weight706.91 g/mol
Exact Mass706.35
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
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(Cc2cccnc2C)C1=O
InChIInChI=1S/C37H50N6O6S/c1-6-27(4)35(43-20-19-41(37(43)46)24-31-13-10-18-38-28(31)5)36(45)40-33(21-29-11-8-7-9-12-29)34(44)25-42(23-26(2)3)50(48,49)32-16-14-30(15-17-32)22-39-47/h7-18,22,26-27,33-35,44,47H,6,19-21,23-25H2,1-5H3,(H,40,45)/b39-22+/t27?,33-,34+,35-/m0/s1
InChIKeyKZAVNTZCUGIARH-KJNXZSLPSA-N
XLogP4.29
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.91
LogP ≤ 54.29
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)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 15956724) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide 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(Cc2cccnc2C)C1=O.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The InChIKey is KZAVNTZCUGIARH-KJNXZSLPSA-N. The full InChI is InChI=1S/C37H50N6O6S/c1-6-27(4)35(43-20-19-41(37(43)46)24-31-13-10-18-38-28(31)5)36(45)40-33(21-29-11-8-7-9-12-29)34(44)25-42(23-26(2)3)50(48,49)32-16-14-30(15-17-32)22-39-47/h7-18,22,26-27,33-35,44,47H,6,19-21,23-25H2,1-5H3,(H,40,45)/b39-22+/t27?,33-,34+,35-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 706.91 g/mol, XLogP of 4.29, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 15956724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).