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

C36H48F2N6O7S — CID 15126557

IUPAC(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCc1ccccn1
InChIInChI=1S/C36H48F2N6O7S/c1-2-11-29(41-34(47)31(25-27-14-7-4-8-15-27)43-52(49,50)44-20-22-51-23-21-44)33(46)42-30(24-26-12-5-3-6-13-26)32(45)36(37,38)35(48)40-19-17-28-16-9-10-18-39-28/h2,4,7-10,14-16,18,26,29-31,43H,1,3,5-6,11-13,17,19-25H2,(H,40,48)(H,41,47)(H,42,46)/t29-,30-,31-/m0/s1
InChIKeyBNJKPFMWJCPMKT-CHQNGUEUSA-N
MW746.88 g/mol
LogP2.24
Rot. Bonds19

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

(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide (PubChem CID 15126557) has the molecular formula C36H48F2N6O7S and a molecular weight of 746.88 g/mol. Its IUPAC name is (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide.

Molecular Properties

Compound Name(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide
PubChem CID15126557
Molecular FormulaC36H48F2N6O7S
Molecular Weight746.88 g/mol
Exact Mass746.33
IUPAC Name(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCc1ccccn1
InChIInChI=1S/C36H48F2N6O7S/c1-2-11-29(41-34(47)31(25-27-14-7-4-8-15-27)43-52(49,50)44-20-22-51-23-21-44)33(46)42-30(24-26-12-5-3-6-13-26)32(45)36(37,38)35(48)40-19-17-28-16-9-10-18-39-28/h2,4,7-10,14-16,18,26,29-31,43H,1,3,5-6,11-13,17,19-25H2,(H,40,48)(H,41,47)(H,42,46)/t29-,30-,31-/m0/s1
InChIKeyBNJKPFMWJCPMKT-CHQNGUEUSA-N
XLogP2.24
TPSA175.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.88
LogP ≤ 52.24
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-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide?
The IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide (CID 15126557) is (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide.
What is the SMILES notation for (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide?
The canonical SMILES for (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCc1ccccn1.
What is the InChIKey of (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide?
The InChIKey is BNJKPFMWJCPMKT-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H48F2N6O7S/c1-2-11-29(41-34(47)31(25-27-14-7-4-8-15-27)43-52(49,50)44-20-22-51-23-21-44)33(46)42-30(24-26-12-5-3-6-13-26)32(45)36(37,38)35(48)40-19-17-28-16-9-10-18-39-28/h2,4,7-10,14-16,18,26,29-31,43H,1,3,5-6,11-13,17,19-25H2,(H,40,48)(H,41,47)(H,42,46)/t29-,30-,31-/m0/s1.
What are the key properties of (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide?
(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide has a molecular weight of 746.88 g/mol, XLogP of 2.24, 19 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-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-N-(2-pyridin-2-ylethyl)pentanamide is sourced from PubChem (CID 15126557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).