tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

C26H39F3N4O6 — CID 58262758

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C26H39F3N4O6/c1-5-13-30-22(36)20(34)17(15-26(27,28)29)31-21(35)18-12-9-14-33(18)23(37)19(16-10-7-6-8-11-16)32-24(38)39-25(2,3)4/h5,16-19H,1,6-15H2,2-4H3,(H,30,36)(H,31,35)(H,32,38)/t17?,18-,19-/m0/s1
InChIKeyDDIFRIFFRZAXGT-MNNMKWMVSA-N
MW560.61 g/mol
LogP2.76
Rot. Bonds10

About tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58262758) has the molecular formula C26H39F3N4O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID58262758
Molecular FormulaC26H39F3N4O6
Molecular Weight560.61 g/mol
Exact Mass560.28
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C26H39F3N4O6/c1-5-13-30-22(36)20(34)17(15-26(27,28)29)31-21(35)18-12-9-14-33(18)23(37)19(16-10-7-6-8-11-16)32-24(38)39-25(2,3)4/h5,16-19H,1,6-15H2,2-4H3,(H,30,36)(H,31,35)(H,32,38)/t17?,18-,19-/m0/s1
InChIKeyDDIFRIFFRZAXGT-MNNMKWMVSA-N
XLogP2.76
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (CID 58262758) is tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is C=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is DDIFRIFFRZAXGT-MNNMKWMVSA-N. The full InChI is InChI=1S/C26H39F3N4O6/c1-5-13-30-22(36)20(34)17(15-26(27,28)29)31-21(35)18-12-9-14-33(18)23(37)19(16-10-7-6-8-11-16)32-24(38)39-25(2,3)4/h5,16-19H,1,6-15H2,2-4H3,(H,30,36)(H,31,35)(H,32,38)/t17?,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 560.61 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58262758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).