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

C32H38FN5O6 — CID 136951711

IUPACtert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)c(F)c2)CC1
InChIInChI=1S/C32H38FN5O6/c1-32(2,3)43-30(41)34-18-19-9-11-21(12-10-19)29(40)38-16-15-23(20-7-5-4-6-8-20)26(38)28(39)35-22-13-14-24(25(33)17-22)27-36-31(42)44-37-27/h4-8,13-14,17,19,21,23,26H,9-12,15-16,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,37,42)/t19?,21?,23-,26-/m0/s1
InChIKeyKWJHFEKWYVIARD-KXVKLCPVSA-N
MW607.68 g/mol
LogP4.82
Rot. Bonds7

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

tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate (PubChem CID 136951711) has the molecular formula C32H38FN5O6 and a molecular weight of 607.68 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate
PubChem CID136951711
Molecular FormulaC32H38FN5O6
Molecular Weight607.68 g/mol
Exact Mass607.28
IUPAC Nametert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)c(F)c2)CC1
InChIInChI=1S/C32H38FN5O6/c1-32(2,3)43-30(41)34-18-19-9-11-21(12-10-19)29(40)38-16-15-23(20-7-5-4-6-8-20)26(38)28(39)35-22-13-14-24(25(33)17-22)27-36-31(42)44-37-27/h4-8,13-14,17,19,21,23,26H,9-12,15-16,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,37,42)/t19?,21?,23-,26-/m0/s1
InChIKeyKWJHFEKWYVIARD-KXVKLCPVSA-N
XLogP4.82
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate (CID 136951711) is tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate?
The InChIKey is KWJHFEKWYVIARD-KXVKLCPVSA-N. The full InChI is InChI=1S/C32H38FN5O6/c1-32(2,3)43-30(41)34-18-19-9-11-21(12-10-19)29(40)38-16-15-23(20-7-5-4-6-8-20)26(38)28(39)35-22-13-14-24(25(33)17-22)27-36-31(42)44-37-27/h4-8,13-14,17,19,21,23,26H,9-12,15-16,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,37,42)/t19?,21?,23-,26-/m0/s1.
What are the key properties of tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate has a molecular weight of 607.68 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(2S,3S)-2-[[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 136951711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).