tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate

C27H28ClF3N4O5 — CID 155769566

IUPACtert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)NC1=O
InChIInChI=1S/C27H28ClF3N4O5/c1-26(2,3)40-25(39)34-14-20(33-24(34)38)23(37)35(17-8-6-7-15(29)11-17)21(18-9-4-5-10-19(18)28)22(36)32-16-12-27(30,31)13-16/h4-11,16,20-21H,12-14H2,1-3H3,(H,32,36)(H,33,38)/t20-,21-/m0/s1
InChIKeyPDCNJAYUDOMWTO-SFTDATJTSA-N
MW580.99 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 155769566) has the molecular formula C27H28ClF3N4O5 and a molecular weight of 580.99 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID155769566
Molecular FormulaC27H28ClF3N4O5
Molecular Weight580.99 g/mol
Exact Mass580.17
IUPAC Nametert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)NC1=O
InChIInChI=1S/C27H28ClF3N4O5/c1-26(2,3)40-25(39)34-14-20(33-24(34)38)23(37)35(17-8-6-7-15(29)11-17)21(18-9-4-5-10-19(18)28)22(36)32-16-12-27(30,31)13-16/h4-11,16,20-21H,12-14H2,1-3H3,(H,32,36)(H,33,38)/t20-,21-/m0/s1
InChIKeyPDCNJAYUDOMWTO-SFTDATJTSA-N
XLogP4.80
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.99
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate (CID 155769566) is tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)NC1=O.
What is the InChIKey of tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is PDCNJAYUDOMWTO-SFTDATJTSA-N. The full InChI is InChI=1S/C27H28ClF3N4O5/c1-26(2,3)40-25(39)34-14-20(33-24(34)38)23(37)35(17-8-6-7-15(29)11-17)21(18-9-4-5-10-19(18)28)22(36)32-16-12-27(30,31)13-16/h4-11,16,20-21H,12-14H2,1-3H3,(H,32,36)(H,33,38)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 580.99 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 155769566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).