[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate

C27H36FN5O6 — CID 10165939

IUPAC[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIInChI=1S/C27H36FN5O6/c1-5-6-8-18(22(34)24(36)30-19-9-7-14-29-23(19)35)31-26(37)38-20(27(2,3)4)15-21-32-33-25(39-21)16-10-12-17(28)13-11-16/h10-13,18-20H,5-9,14-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)/t18-,19-,20+/m0/s1
InChIKeyAQMZQDJVQGMOQG-SLFFLAALSA-N
MW545.61 g/mol
LogP3.08
Rot. Bonds11

About [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate

[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate (PubChem CID 10165939) has the molecular formula C27H36FN5O6 and a molecular weight of 545.61 g/mol. Its IUPAC name is [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate
PubChem CID10165939
Molecular FormulaC27H36FN5O6
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIInChI=1S/C27H36FN5O6/c1-5-6-8-18(22(34)24(36)30-19-9-7-14-29-23(19)35)31-26(37)38-20(27(2,3)4)15-21-32-33-25(39-21)16-10-12-17(28)13-11-16/h10-13,18-20H,5-9,14-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)/t18-,19-,20+/m0/s1
InChIKeyAQMZQDJVQGMOQG-SLFFLAALSA-N
XLogP3.08
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate (CID 10165939) is [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O.
What is the InChIKey of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate?
The InChIKey is AQMZQDJVQGMOQG-SLFFLAALSA-N. The full InChI is InChI=1S/C27H36FN5O6/c1-5-6-8-18(22(34)24(36)30-19-9-7-14-29-23(19)35)31-26(37)38-20(27(2,3)4)15-21-32-33-25(39-21)16-10-12-17(28)13-11-16/h10-13,18-20H,5-9,14-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)/t18-,19-,20+/m0/s1.
What are the key properties of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate?
[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate has a molecular weight of 545.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10165939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).