(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide

C36H55F2N7O7S — CID 15126584

IUPAC(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C36H55F2N7O7S/c1-3-10-29(40-34(48)31(26-28-13-8-5-9-14-28)42-53(50,51)45-19-17-43(2)18-20-45)33(47)41-30(25-27-11-6-4-7-12-27)32(46)36(37,38)35(49)39-15-16-44-21-23-52-24-22-44/h3,5,8-9,13-14,27,29-31,42H,1,4,6-7,10-12,15-26H2,2H3,(H,39,49)(H,40,48)(H,41,47)/t29-,30-,31-/m0/s1
InChIKeyYIJIVLJRFZJKEV-CHQNGUEUSA-N
MW767.94 g/mol
LogP0.85
Rot. Bonds19

About (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide

(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide (PubChem CID 15126584) has the molecular formula C36H55F2N7O7S and a molecular weight of 767.94 g/mol. Its IUPAC name is (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide.

Molecular Properties

Compound Name(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide
PubChem CID15126584
Molecular FormulaC36H55F2N7O7S
Molecular Weight767.94 g/mol
Exact Mass767.39
IUPAC Name(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C36H55F2N7O7S/c1-3-10-29(40-34(48)31(26-28-13-8-5-9-14-28)42-53(50,51)45-19-17-43(2)18-20-45)33(47)41-30(25-27-11-6-4-7-12-27)32(46)36(37,38)35(49)39-15-16-44-21-23-52-24-22-44/h3,5,8-9,13-14,27,29-31,42H,1,4,6-7,10-12,15-26H2,2H3,(H,39,49)(H,40,48)(H,41,47)/t29-,30-,31-/m0/s1
InChIKeyYIJIVLJRFZJKEV-CHQNGUEUSA-N
XLogP0.85
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.94
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide 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-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide?
The IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide (CID 15126584) is (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide.
What is the SMILES notation for (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide?
The canonical SMILES for (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)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-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide?
The InChIKey is YIJIVLJRFZJKEV-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H55F2N7O7S/c1-3-10-29(40-34(48)31(26-28-13-8-5-9-14-28)42-53(50,51)45-19-17-43(2)18-20-45)33(47)41-30(25-27-11-6-4-7-12-27)32(46)36(37,38)35(49)39-15-16-44-21-23-52-24-22-44/h3,5,8-9,13-14,27,29-31,42H,1,4,6-7,10-12,15-26H2,2H3,(H,39,49)(H,40,48)(H,41,47)/t29-,30-,31-/m0/s1.
What are the key properties of (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide?
(4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide has a molecular weight of 767.94 g/mol, XLogP of 0.85, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyclohexyl-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-N-(2-morpholin-4-ylethyl)-3-oxopentanamide is sourced from PubChem (CID 15126584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).