tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

C33H46FN5O6 — CID 136950047

IUPACtert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C33H46FN5O6/c1-33(2,3)44-31(42)36-26(19-34)21-9-11-23(12-10-21)30(41)39-18-17-25(20-7-5-4-6-8-20)27(39)29(40)35-24-15-13-22(14-16-24)28-37-32(43)45-38-28/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H,35,40)(H,36,42)(H,37,38,43)/t21?,23?,25-,26+,27-/m0/s1
InChIKeyZFJIEEVJWJTADA-VPOHRRDKSA-N
MW627.76 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 136950047) has the molecular formula C33H46FN5O6 and a molecular weight of 627.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
PubChem CID136950047
Molecular FormulaC33H46FN5O6
Molecular Weight627.76 g/mol
Exact Mass627.34
IUPAC Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C33H46FN5O6/c1-33(2,3)44-31(42)36-26(19-34)21-9-11-23(12-10-21)30(41)39-18-17-25(20-7-5-4-6-8-20)27(39)29(40)35-24-15-13-22(14-16-24)28-37-32(43)45-38-28/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H,35,40)(H,36,42)(H,37,38,43)/t21?,23?,25-,26+,27-/m0/s1
InChIKeyZFJIEEVJWJTADA-VPOHRRDKSA-N
XLogP5.43
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 136950047) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The InChIKey is ZFJIEEVJWJTADA-VPOHRRDKSA-N. The full InChI is InChI=1S/C33H46FN5O6/c1-33(2,3)44-31(42)36-26(19-34)21-9-11-23(12-10-21)30(41)39-18-17-25(20-7-5-4-6-8-20)27(39)29(40)35-24-15-13-22(14-16-24)28-37-32(43)45-38-28/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H,35,40)(H,36,42)(H,37,38,43)/t21?,23?,25-,26+,27-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 627.76 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 136950047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).