(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide

C34H52F2N6O6S — CID 15126582

IUPAC(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIInChI=1S/C34H52F2N6O6S/c1-4-12-27(39-32(45)29(22-26-15-10-7-11-16-26)41-49(47,48)42-19-17-37-18-20-42)31(44)40-28(21-25-13-8-6-9-14-25)30(43)34(35,36)33(46)38-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-29,37,41H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,38,46)(H,39,45)(H,40,44)/t24-,27-,28-,29-/m0/s1
InChIKeyZAUCFWTWRBZAIR-JSRHHAARSA-N
MW710.89 g/mol
LogP2.22
Rot. Bonds19

About (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide

(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide (PubChem CID 15126582) has the molecular formula C34H52F2N6O6S and a molecular weight of 710.89 g/mol. Its IUPAC name is (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide.

Molecular Properties

Compound Name(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
PubChem CID15126582
Molecular FormulaC34H52F2N6O6S
Molecular Weight710.89 g/mol
Exact Mass710.36
IUPAC Name(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
SMILESC=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIInChI=1S/C34H52F2N6O6S/c1-4-12-27(39-32(45)29(22-26-15-10-7-11-16-26)41-49(47,48)42-19-17-37-18-20-42)31(44)40-28(21-25-13-8-6-9-14-25)30(43)34(35,36)33(46)38-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-29,37,41H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,38,46)(H,39,45)(H,40,44)/t24-,27-,28-,29-/m0/s1
InChIKeyZAUCFWTWRBZAIR-JSRHHAARSA-N
XLogP2.22
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.89
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 100979465
(4S)-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxo-5-phenylpentanamide
CID 15126560
(2S)-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-[4-(3-methylbutyl)cyclohexyl]heptan-2-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 11765347
(2S)-N-[(6S,7R,8S)-7,8-dihydroxy-10-methyl-1-phenylundecan-6-yl]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enamide
CID 10484751
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 5492431
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90662806
N-(1-phenylpent-4-en-2-yl)piperidine-1-sulfonamide
CID 11109622
(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
CID 45264234
2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
CID 70057612
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
N-(1-phenylpropyl)piperazine-1-sulfonamide
CID 62304382

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
The IUPAC name of (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide (CID 15126582) is (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide.
What is the SMILES notation for (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
The canonical SMILES for (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide is C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC.
What is the InChIKey of (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
The InChIKey is ZAUCFWTWRBZAIR-JSRHHAARSA-N. The full InChI is InChI=1S/C34H52F2N6O6S/c1-4-12-27(39-32(45)29(22-26-15-10-7-11-16-26)41-49(47,48)42-19-17-37-18-20-42)31(44)40-28(21-25-13-8-6-9-14-25)30(43)34(35,36)33(46)38-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-29,37,41H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,38,46)(H,39,45)(H,40,44)/t24-,27-,28-,29-/m0/s1.
What are the key properties of (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide?
(4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide has a molecular weight of 710.89 g/mol, XLogP of 2.22, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyclohexyl-2,2-difluoro-N-[(2S)-2-methylbutyl]-3-oxo-4-[[(2S)-2-[[(2S)-3-phenyl-2-(piperazin-1-ylsulfonylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide is sourced from PubChem (CID 15126582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).