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

C39H52N6O6S — CID 15956731

IUPAC(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2cccnc2C)C1=O
InChIInChI=1S/C39H52N6O6S/c1-4-28(2)37(45-22-21-43(39(45)48)26-33-15-10-20-40-29(33)3)38(47)42-35(23-30-11-6-5-7-12-30)36(46)27-44(25-32-13-8-9-14-32)52(50,51)34-18-16-31(17-19-34)24-41-49/h5-7,10-12,15-20,24,28,32,35-37,46,49H,4,8-9,13-14,21-23,25-27H2,1-3H3,(H,42,47)/b41-24+/t28?,35-,36+,37-/m0/s1
InChIKeyMUNXXDALJIWNIM-LALUYXMNSA-N
MW732.95 g/mol
LogP4.82
Rot. Bonds17

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

(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 15956731) has the molecular formula C39H52N6O6S and a molecular weight of 732.95 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
PubChem CID15956731
Molecular FormulaC39H52N6O6S
Molecular Weight732.95 g/mol
Exact Mass732.37
IUPAC Name(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2cccnc2C)C1=O
InChIInChI=1S/C39H52N6O6S/c1-4-28(2)37(45-22-21-43(39(45)48)26-33-15-10-20-40-29(33)3)38(47)42-35(23-30-11-6-5-7-12-30)36(46)27-44(25-32-13-8-9-14-32)52(50,51)34-18-16-31(17-19-34)24-41-49/h5-7,10-12,15-20,24,28,32,35-37,46,49H,4,8-9,13-14,21-23,25-27H2,1-3H3,(H,42,47)/b41-24+/t28?,35-,36+,37-/m0/s1
InChIKeyMUNXXDALJIWNIM-LALUYXMNSA-N
XLogP4.82
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.95
LogP ≤ 54.82
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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 15956731) is (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-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(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2cccnc2C)C1=O.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
The InChIKey is MUNXXDALJIWNIM-LALUYXMNSA-N. The full InChI is InChI=1S/C39H52N6O6S/c1-4-28(2)37(45-22-21-43(39(45)48)26-33-15-10-20-40-29(33)3)38(47)42-35(23-30-11-6-5-7-12-30)36(46)27-44(25-32-13-8-9-14-32)52(50,51)34-18-16-31(17-19-34)24-41-49/h5-7,10-12,15-20,24,28,32,35-37,46,49H,4,8-9,13-14,21-23,25-27H2,1-3H3,(H,42,47)/b41-24+/t28?,35-,36+,37-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?
(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 732.95 g/mol, XLogP of 4.82, 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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 15956731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).