(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide

C39H52F2N6O6 — CID 15126586

IUPAC(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C39H52F2N6O6/c1-2-10-31(45-37(51)33(26-29-13-7-4-8-14-29)44-34(48)17-16-30-15-9-18-42-27-30)36(50)46-32(25-28-11-5-3-6-12-28)35(49)39(40,41)38(52)43-19-20-47-21-23-53-24-22-47/h2,4,7-9,13-15,18,27-28,31-33H,1,3,5-6,10-12,16-17,19-26H2,(H,43,52)(H,44,48)(H,45,51)(H,46,50)/t31-,32-,33-/m0/s1
InChIKeyRYIXIUHRDBEHJF-ZDCRTTOTSA-N
MW738.88 g/mol
LogP2.91
Rot. Bonds20

About (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide

(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide (PubChem CID 15126586) has the molecular formula C39H52F2N6O6 and a molecular weight of 738.88 g/mol. Its IUPAC name is (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide.

Molecular Properties

Compound Name(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
PubChem CID15126586
Molecular FormulaC39H52F2N6O6
Molecular Weight738.88 g/mol
Exact Mass738.39
IUPAC Name(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C39H52F2N6O6/c1-2-10-31(45-37(51)33(26-29-13-7-4-8-14-29)44-34(48)17-16-30-15-9-18-42-27-30)36(50)46-32(25-28-11-5-3-6-12-28)35(49)39(40,41)38(52)43-19-20-47-21-23-53-24-22-47/h2,4,7-9,13-15,18,27-28,31-33H,1,3,5-6,10-12,16-17,19-26H2,(H,43,52)(H,44,48)(H,45,51)(H,46,50)/t31-,32-,33-/m0/s1
InChIKeyRYIXIUHRDBEHJF-ZDCRTTOTSA-N
XLogP2.91
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.88
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
The IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide (CID 15126586) is (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide.
What is the SMILES notation for (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
The canonical SMILES for (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1.
What is the InChIKey of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
The InChIKey is RYIXIUHRDBEHJF-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H52F2N6O6/c1-2-10-31(45-37(51)33(26-29-13-7-4-8-14-29)44-34(48)17-16-30-15-9-18-42-27-30)36(50)46-32(25-28-11-5-3-6-12-28)35(49)39(40,41)38(52)43-19-20-47-21-23-53-24-22-47/h2,4,7-9,13-15,18,27-28,31-33H,1,3,5-6,10-12,16-17,19-26H2,(H,43,52)(H,44,48)(H,45,51)(H,46,50)/t31-,32-,33-/m0/s1.
What are the key properties of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide has a molecular weight of 738.88 g/mol, XLogP of 2.91, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide is sourced from PubChem (CID 15126586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).