tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate

C32H47FN6O6 — CID 130409857

IUPACtert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CCC(N3CCCCC3)C2C(=O)Nc2ccc(C3=NC(O)ON3)cc2)CC1
InChIInChI=1S/C32H47FN6O6/c1-32(2,3)44-30(42)35-24(19-33)20-7-9-22(10-8-20)29(41)39-18-15-25(38-16-5-4-6-17-38)26(39)28(40)34-23-13-11-21(12-14-23)27-36-31(43)45-37-27/h11-14,20,22,24-26,31,43H,4-10,15-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,37)/t20?,22?,24-,25?,26?,31?/m1/s1
InChIKeyLDVAALCLRBMMFD-BXSJDIBXSA-N
MW630.76 g/mol
LogP3.31
Rot. Bonds8

About tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate

tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate (PubChem CID 130409857) has the molecular formula C32H47FN6O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate
PubChem CID130409857
Molecular FormulaC32H47FN6O6
Molecular Weight630.76 g/mol
Exact Mass630.35
IUPAC Nametert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CCC(N3CCCCC3)C2C(=O)Nc2ccc(C3=NC(O)ON3)cc2)CC1
InChIInChI=1S/C32H47FN6O6/c1-32(2,3)44-30(42)35-24(19-33)20-7-9-22(10-8-20)29(41)39-18-15-25(38-16-5-4-6-17-38)26(39)28(40)34-23-13-11-21(12-14-23)27-36-31(43)45-37-27/h11-14,20,22,24-26,31,43H,4-10,15-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,37)/t20?,22?,24-,25?,26?,31?/m1/s1
InChIKeyLDVAALCLRBMMFD-BXSJDIBXSA-N
XLogP3.31
TPSA144.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate (CID 130409857) is tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CCC(N3CCCCC3)C2C(=O)Nc2ccc(C3=NC(O)ON3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?
The InChIKey is LDVAALCLRBMMFD-BXSJDIBXSA-N. The full InChI is InChI=1S/C32H47FN6O6/c1-32(2,3)44-30(42)35-24(19-33)20-7-9-22(10-8-20)29(41)39-18-15-25(38-16-5-4-6-17-38)26(39)28(40)34-23-13-11-21(12-14-23)27-36-31(43)45-37-27/h11-14,20,22,24-26,31,43H,4-10,15-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,37)/t20?,22?,24-,25?,26?,31?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?
tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate has a molecular weight of 630.76 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-fluoro-1-[4-[2-[[4-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 130409857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).